CrystalDFT - Actuate Lab | Piezoelectricity

ID	Crystal Image	COD/CSD ID	Piezoelectric Stress [C/m²] / Strain Constants [pC/N]							Elastic Constants [GPa]
ID	Crystal Image	COD/CSD ID	ed_ij	ed_{_1}	ed_{_2}	ed_{_3}	ed_{_4}	ed_{_5}	ed_{_6}	c_ij	c_{_1}	c_{_2}	c_{_3}	c_{_4}	c_{_5}	c_{_6}
451	Crystal Name: Cristobalite Chemical Formula: CO₂ H-M Space Group: P4₁2₁2 HD View 3D View Crystal Details	9015590
			e_{1_}	0	0	0	-0.16	0	0	c_{1_}	345.76	30.32	70.87	0	0	0
			e_{2_}	0	0	0	0	0.16	0	c_{2_}	30.32	345.76	70.87	0	0	0
			e_{3_}	0	0	0	0	0	0	c_{3_}	70.87	70.87	225.27	0	0	0
			d_{1_}	0	0	0	-0.84	0	0	c_{4_}	0	0	0	192.78	0	0
			d_{2_}	0	0	0	0	0.84	0	c_{5_}	0	0	0	0	192.78	0
			d_{3_}	0	0	0	0	0	0	c_{6_}	0	0	0	0	0	92.93
452	Crystal Name: Hydrogen cyanide/copper(I) cyanide/diazobicyclooctane complex Chemical Formula: C₉H₁₃Cu₂N₅ H-M Space Group: P6₃ HD View 3D View Crystal Details	4321812
			e_{1_}	0	0	0	-0.1	0.04	0	c_{1_}	9.91	5.45	5.17	0	0	0.01
			e_{2_}	0	0	0	-0.06	0	0	c_{2_}	5.45	7.61	16.87	0	0	-1.34
			e_{3_}	-0.05	0.15	-0.01	0	0	0	c_{3_}	5.17	16.87	2.92	0	0	0.55
			d_{1_}	0	0	0	25.74	-94.9	0	c_{4_}	0	0	0	1.3	1.36	0
			d_{2_}	0	0	0	0.19	-44.9	0	c_{5_}	0	0	0	1.36	-0.03	0
			d_{3_}	-12.59	1.43	12.36	0	0	-2.29	c_{6_}	0.01	-1.34	0.55	0	0	2.08
453	Crystal Name: urea Chemical Formula: CH₄N₂O H-M Space Group: P–4₂1m HD View 3D View Crystal Details	1566519
			e_{1_}	0	0	0	0.07	0	0	c_{1_}	13.56	14.33	12.06	0	0	0
			e_{2_}	0	0	0	0	0.07	0	c_{2_}	14.33	13.56	12.06	0	0	0
			e_{3_}	0	0	0	0	0	-0.03	c_{3_}	12.06	12.06	69.29	0	0	0
			d_{1_}	0	0	0	9.38	0	0	c_{4_}	0	0	0	7.76	0	0
			d_{2_}	0	0	0	0	9.38	0	c_{5_}	0	0	0	0	7.76	0
			d_{3_}	0	0	0	0	0	-1.77	c_{6_}	0	0	0	0	0	18.18
454	Crystal Name: Carbon Dioxide Chemical Formula: CO₂ H-M Space Group: I–4₂d HD View 3D View Crystal Details	1517802
			e_{1_}	0	0	0	-0.38	0	0	c_{1_}	313.1	-14.41	123.7	0	0	0
			e_{2_}	0	0	0	0	-0.38	0	c_{2_}	-14.41	313.1	123.7	0	0	0
			e_{3_}	0	0	0	0	0	0.18	c_{3_}	123.7	123.7	306.67	0	0	0
			d_{1_}	0	0	0	-2.27	0	0	c_{4_}	0	0	0	166.19	0	0
			d_{2_}	0	0	0	0	-2.27	0	c_{5_}	0	0	0	0	166.19	0
			d_{3_}	0	0	0	0	0	1.67	c_{6_}	0	0	0	0	0	106.15
455	Crystal Name: 5-aminotetrazolium dinitramide Chemical Formula: CH₄N₈O₄ H-M Space Group: Pc HD View 3D View Crystal Details	7000350
			e_{1_}	0	-0.13	0.28	0	-0.08	0	c_{1_}	15.52	13.27	14.62	0	-3.08	0
			e_{2_}	0	0	0	0.05	0	-0.14	c_{2_}	13.27	18.69	11.65	0	0.17	0
			e_{3_}	-0.03	-0.04	0.06	0	0.06	0	c_{3_}	14.62	11.65	49.5	0	-13.11	0
			d_{1_}	9.96	-19.86	9.17	0	6.65	0	c_{4_}	0	0	0	6.58	0	0.23
			d_{2_}	0	0	0	7.79	0	-12.82	c_{5_}	-3.08	0.17	-13.11	0	10.5	0
			d_{3_}	-0.79	-5.21	6.03	0	12.85	0	c_{6_}	0	0	0	0.23	0	11.42
456	Crystal Name: (4-Oxo-2,3,4,5,6,7-hexahydro-1-benzofuran-2-yl)acetonitrile Chemical Formula: C₁₀H₁₁N₁O₂ H-M Space Group: P2₁ HD View 3D View Crystal Details	7152008
			e_{1_}	0	0	0	0.06	0	-0.05	c_{1_}	16.98	10.04	10.85	0	1.16	0
			e_{2_}	0.01	-0.18	-0.09	0	0.02	0	c_{2_}	10.04	16.96	8	0	0.26	0
			e_{3_}	0	0	0	-0.11	0	0.01	c_{3_}	10.85	8	15.2	0	3.06	0
			d_{1_}	0	0	0	14.03	0	-5.77	c_{4_}	0	0	0	3.79	0	-1.33
			d_{2_}	16.09	-15.45	-10.12	0	5.85	0	c_{5_}	1.16	0.26	3.06	0	6.96	0
			d_{3_}	0	0	0	-30.35	0	-5.76	c_{6_}	0	0	0	-1.33	0	6.04
457	Crystal Name: 2,4-dihydroxy-7-methyl-7,8-dihydro-5H-dibenzo[c,g]oxecine-5,13(14H)-dione Chemical Formula: C₁₈H₁₆O₅ H-M Space Group: P1 HD View 3D View Crystal Details	1546958
			e_{1_}	-0.01	0	-0.01	0	0	0	c_{1_}	3.35	1.17	0.87	0.01	-0.27	-0.3
			e_{2_}	0.01	0.02	0	0	0	-0.02	c_{2_}	1.17	4.93	0.52	0.19	-0.18	-1.35
			e_{3_}	-0.01	0	-0.01	-0.01	0	0	c_{3_}	0.87	0.52	1.72	0.22	-0.22	0.15
			d_{1_}	6.79	-3.92	-17.62	133.69	47.29	-5.84	c_{4_}	0.01	0.19	0.22	-0.01	0.02	0.01
			d_{2_}	-8.84	0.17	22.06	-132.75	-34.73	-24.94	c_{5_}	-0.27	-0.18	-0.22	0.02	-0.13	-0.02
			d_{3_}	7.8	-0.98	-23	126.83	43.11	3.29	c_{6_}	-0.3	-1.35	0.15	0.01	-0.02	0.85
458	Crystal Name: 4,4-Dimethyl-2,5,8,10-tetraoxatricyclodecane Chemical Formula: C₈H₁₂O₄ H-M Space Group: P2₁ HD View 3D View Crystal Details	1519511
			e_{1_}	0	0	0	-0.04	0	-0.01	c_{1_}	27.75	8	10.14	0	-3.18	0
			e_{2_}	0.05	-0.06	0	0	-0.03	0	c_{2_}	8	17.18	10.38	0	-2.23	0
			e_{3_}	0	0	0	-0.06	0	-0.07	c_{3_}	10.14	10.38	20.74	0	-1.72	0
			d_{1_}	0	0	0	-6.91	0	-6.46	c_{4_}	0	0	0	8.71	0	-2.58
			d_{2_}	2.53	-6.13	1.51	0	-4.68	0	c_{5_}	-3.18	-2.23	-1.72	0	7.53	0
			d_{3_}	0	0	0	-13.45	0	-23.17	c_{6_}	0	0	0	-2.58	0	4.35
459	Crystal Name: 2,3-Dideoxy-D-erythro-hex-2-enono-1,5-lactone Chemical Formula: C₆H₈O₄ H-M Space Group: P2₁ HD View 3D View Crystal Details	2003672
			e_{1_}	0	0	0	-0.07	0	-0.01	c_{1_}	45.28	16.14	15.14	0	-3.16	0
			e_{2_}	0.18	0.11	0.06	0	-0.11	0	c_{2_}	16.14	20.66	10.42	0	-2	0
			e_{3_}	0	0	0	0.06	0	-0.05	c_{3_}	15.14	10.42	38.57	0	-4.96	0
			d_{1_}	0	0	0	-22.15	0	-10.8	c_{4_}	0	0	0	4.43	0	-2.34
			d_{2_}	2.92	2.62	-1.66	0	-11.11	0	c_{5_}	-3.16	-2	-4.96	0	9.23	0
			d_{3_}	0	0	0	11.1	0	-5.1	c_{6_}	0	0	0	-2.34	0	5.44
460	Crystal Name: 5-amino-1H-1,2,4-triazol-4-ium 1-hydroxy-1H,1H-5,5-bitetrazol-1-olate Chemical Formula: C₄H₆N₁₂O₂ H-M Space Group: P2₁ HD View 3D View Crystal Details	7229925
			e_{1_}	0	0	0	-0.04	0	0.07	c_{1_}	29.98	14.22	26.34	0	-15.99	0
			e_{2_}	0.04	1.16	-0.06	0	0.11	0	c_{2_}	14.22	64.35	15.18	0	-9.4	0
			e_{3_}	0	0	0	0.02	0	-0.01	c_{3_}	26.34	15.18	34.63	0	-20.2	0
			d_{1_}	0	0	0	-3.04	0	13.77	c_{4_}	0	0	0	7.43	0	-0.95
			d_{2_}	5.03	20.55	0.26	0	25.34	0	c_{5_}	-15.99	-9.4	-20.2	0	15.42	0
			d_{3_}	0	0	0	3.25	0	-0.71	c_{6_}	0	0	0	-0.95	0	4.56
461	Crystal Name: 2-Methylimidazole Chemical Formula: C₄H₆N₂ H-M Space Group: P2₁2₁2₁ HD View 3D View Crystal Details	1519948
			e_{1_}	0	0	0	0.01	0	0	c_{1_}	10.01	9.15	2.45	0	0	0
			e_{2_}	0	0	0	0	0	0	c_{2_}	9.15	12.31	2.4	0	0	0
			e_{3_}	0	0	0	0	0	0	c_{3_}	2.45	2.4	45.56	0	0	0
			d_{1_}	0	0	0	6.06	0	0	c_{4_}	0	0	0	1.76	0	0
			d_{2_}	0	0	0	0	-3.07	0	c_{5_}	0	0	0	0	1.05	0
			d_{3_}	0	0	0	0	0	0.16	c_{6_}	0	0	0	0	0	7.89
462	Crystal Name: Ravatite Chemical Formula: C₇ H-M Space Group: P2₁ HD View 3D View Crystal Details	9017320
			e_{1_}	0	0	0	0.26	0	0.09	c_{1_}	18.03	10.9	10.51	0	-2.91	0
			e_{2_}	-0.63	6.65	9.39	0	2.49	0	c_{2_}	10.9	512.2	37.73	0	3.43	0
			e_{3_}	0	0	0	0.32	0	0.05	c_{3_}	10.51	37.73	-530.69	0	-119.83	0
			d_{1_}	0	0	0	6.15	-0.02	-22.32	c_{4_}	0	0	0	79.11	0	10.21
			d_{2_}	-297.87	11.86	184.8	0	-919.08	0	c_{5_}	-2.91	3.43	-119.83	0	-25.81	0
			d_{3_}	0	0	0	4.37	0.01	-2.42	c_{6_}	0	0	0	10.21	0	-1.18
463	Crystal Name: R-(-)-2-methylpiperazine Chemical Formula: C₅H₁₂N₂ H-M Space Group: P2₁ HD View 3D View Crystal Details	2105465
			e_{1_}	0	0	0	0.01	0	-0.01	c_{1_}	24.65	3.29	2.28	0	-0.44	0
			e_{2_}	-0.01	-0.01	-0.01	0	0	0	c_{2_}	3.29	17.38	1.67	0	-0.86	0
			e_{3_}	0	0	0	0	0	-0.01	c_{3_}	2.28	1.67	18.93	0	0.04	0
			d_{1_}	0	0	0	4.26	0	-0.68	c_{4_}	0	0	0	1.4	0	0.24
			d_{2_}	-0.13	-0.52	-0.35	0	-0.13	0	c_{5_}	-0.44	-0.86	0.04	0	3.39	0
			d_{3_}	0	0	0	-3.16	0	-0.5	c_{6_}	0	0	0	0.24	0	9.12
464	Crystal Name: 2-(2-Hydroxyethyl)-6-[(2-hydroxyethyl)amino]-5-nitro-1H-benzo[de]isoquinoline-1,3(2H)-dione Chemical Formula: C₁₆H₁₅N₃O₆ H-M Space Group: P1 HD View 3D View Crystal Details	2215635
			e_{1_}	0.1	0.08	0.01	0.02	0.03	0.08	c_{1_}	22.96	15.01	17.93	1.1	4.87	4.19
			e_{2_}	0.06	0.1	0.04	-0.09	-0.07	0.06	c_{2_}	15.01	27.39	19.64	-6.08	-1.63	6.1
			e_{3_}	0.11	-0.09	-0.01	0.12	0.11	0	c_{3_}	17.93	19.64	32.93	-5.42	5.52	4.33
			d_{1_}	3.33	2.19	-3.94	4.24	1.44	12.79	c_{4_}	1.1	-6.08	-5.42	7.99	1.09	-2.04
			d_{2_}	11	-9.93	0	-13.68	-18.82	14.89	c_{5_}	4.87	-1.63	5.52	1.09	8.23	1.97
			d_{3_}	5.14	-2.45	-1.72	9.88	9.05	0.8	c_{6_}	4.19	6.1	4.33	-2.04	1.97	5.73
465	Crystal Name: Bis(imidazol-1-yl)methane Chemical Formula: C₇H₈N₄ H-M Space Group: P2₁2₁2 HD View 3D View Crystal Details	2208852
			e_{1_}	0	0	0	-0.02	0	0	c_{1_}	19.6	11.77	7.69	0	0	0
			e_{2_}	0	0	0	0	0.08	0	c_{2_}	11.77	22.63	8.77	0	0	0
			e_{3_}	0	0	0	0	0	-0.17	c_{3_}	7.69	8.77	10.41	0	0	0
			d_{1_}	0	0	0	-7.6	0	0	c_{4_}	0	0	0	3.02	0	0
			d_{2_}	0	0	0	0	36.39	0	c_{5_}	0	0	0	0	2.2	0
			d_{3_}	0	0	0	0	0	-29.74	c_{6_}	0	0	0	0	0	5.84
466	Crystal Name: Oxammite Chemical Formula: C₂H₁₀N₂O₅ H-M Space Group: P2₁2₁2 HD View 3D View Crystal Details	9011123
			e_{1_}	0	0	0	-0.04	0	0	c_{1_}	61.93	26.86	21.98	0	0	0
			e_{2_}	0	0	0	0	0.01	0	c_{2_}	26.86	63.7	26.35	0	0	0
			e_{3_}	0	0	0	0	0	-0.05	c_{3_}	21.98	26.35	37.25	0	0	0
			d_{1_}	0	0	0	-3.58	0	0	c_{4_}	0	0	0	12.14	0	0
			d_{2_}	0	0	0	0	0.91	0	c_{5_}	0	0	0	0	11.99	0
			d_{3_}	0	0	0	0	0	-3.1	c_{6_}	0	0	0	0	0	16.2
467	Crystal Name: p-nitrobenzaldehyde Chemical Formula: C₇H₅NO₃ H-M Space Group: P2₁ HD View 3D View Crystal Details	2005110
			e_{1_}	0	0	0	-0.08	0	-0.29	c_{1_}	10.06	13.1	2.68	0	0.28	0
			e_{2_}	-0.18	-0.07	0.1	0	0.06	0	c_{2_}	13.1	11.71	7.45	0	-2.49	0
			e_{3_}	0	0	0	-0.12	0	0.27	c_{3_}	2.68	7.45	10.38	0	0.74	0
			d_{1_}	0	0.01	0	113.36	0.02	295.32	c_{4_}	0	0	0	6.74	0	-2.86
			d_{2_}	-2.59	-15.97	21.69	0	4.62	0	c_{5_}	0.28	-2.49	0.74	0	0.87	0
			d_{3_}	0	0	0	-102.18	0	-197.3	c_{6_}	0	0	0	-2.86	0	0.1
468	Crystal Name: epsilon-glycine-d5 Chemical Formula: C₂D₅NO₂ H-M Space Group: Pc HD View 3D View Crystal Details	1546929
			e_{1_}	-0.23	-0.02	0.05	0	0.3	0	c_{1_}	60.77	14.81	21.98	0	-12.66	0
			e_{2_}	0	0	0	0.01	0	-0.06	c_{2_}	14.81	30.08	16.94	0	-1.66	0
			e_{3_}	0.02	0.01	0.7	0	-0.3	0	c_{3_}	21.98	16.94	75.82	0	-18.61	0
			d_{1_}	-0.45	-3.54	7.89	0	25.69	0	c_{4_}	0	0	0	9.77	0	-0.65
			d_{2_}	0	0	0	0.89	0	-8.21	c_{5_}	-12.66	-1.66	-18.61	0	16.81	0
			d_{3_}	-4.5	-2.75	8.14	0	-12.32	0	c_{6_}	0	0	0	-0.65	0	7.73
469	Crystal Name: Guanidinium 2-methyl-5-nitriminotetrazolate Chemical Formula: C₃H₉N₉O₂ H-M Space Group: P2₁ HD View 3D View Crystal Details	4324441
			e_{1_}	0	0	0	0.11	0	0.01	c_{1_}	20.73	13.63	13.14	0	4.35	0
			e_{2_}	-0.04	-0.02	0.13	0	0.06	0	c_{2_}	13.63	39.9	28.09	0	2.91	0
			e_{3_}	0	0	0	0.07	0	0.03	c_{3_}	13.14	28.09	54.92	0	10.63	0
			d_{1_}	0	0	0	11.6	0	6.35	c_{4_}	0	0	0	10.56	0	-2.07
			d_{2_}	-8.57	2.19	-3.51	0	35.55	0	c_{5_}	4.35	2.91	10.63	0	3.56	0
			d_{3_}	0	0	0	7.91	0	8.57	c_{6_}	0	0	0	-2.07	0	5.47
470	Crystal Name: exo-(6S,6aS)-t-butyl 6-isopropyl-2-oxo-3-phenyl-2,4,6,6a-tetrahydro-5H-furo[2,3-c]pyrrole-5-carboxylate Chemical Formula: C₂₀H₂₅NO₄ H-M Space Group: P1 HD View 3D View Crystal Details	4109036
			e_{1_}	0.01	0.01	-0.03	-0.02	-0.02	-0.01	c_{1_}	16.9	8.89	8.05	0.75	0.92	2.72
			e_{2_}	-0.04	0	0.04	-0.01	0	-0.02	c_{2_}	8.89	17.04	8.6	-2.16	-1.3	2.62
			e_{3_}	-0.01	0	0	0	0	0.01	c_{3_}	8.05	8.6	22.32	-0.69	0.1	-0.19
			d_{1_}	2.69	-0.13	-2.32	-3.97	-5.21	-2.09	c_{4_}	0.75	-2.16	-0.69	3.74	1.14	-0.26
			d_{2_}	-3.9	0.65	3	-0.83	1.84	-2.04	c_{5_}	0.92	-1.3	0.1	1.14	3.85	0.7
			d_{3_}	-1.58	-0.33	0.81	1.3	-1.77	3.61	c_{6_}	2.72	2.62	-0.19	-0.26	0.7	4.74
471	Crystal Name: Glycine Chemical Formula: C₂H₅NO₂ H-M Space Group: P3₁ HD View 3D View Crystal Details	7219316
			e_{1_}	0.08	-0.08	0	-0.08	-0.1	-0.02	c_{1_}	37.49	21.77	19.47	1.61	-0.84	0
			e_{2_}	-0.02	0.02	0	-0.1	0.08	-0.08	c_{2_}	21.77	37.49	19.47	-1.61	0.84	0
			e_{3_}	0.03	0.03	-0.82	0	0	0	c_{3_}	19.47	19.47	84.9	0	0	0
			d_{1_}	5.37	-5.37	0	-6.13	-5.35	-1.38	c_{4_}	1.61	-1.61	0	15.83	0	0.84
			d_{2_}	-0.69	0.69	0	-5.35	6.13	-10.75	c_{5_}	-0.84	0.84	0	0	15.83	1.61
			d_{3_}	4.24	4.24	-11.54	0	0	0	c_{6_}	0	0	0	0.84	1.61	7.86
472	Crystal Name: Pyridine-N-oxide Chemical Formula: C₅H₅NO H-M Space Group: P4₁2₁2 HD View 3D View Crystal Details	2105869
			e_{1_}	0	0	0	0	0	0	c_{1_}	21.07	13.81	16.31	0	0	0
			e_{2_}	0	0	0	0	0	0	c_{2_}	13.81	21.07	16.31	0	0	0
			e_{3_}	0	0	0	0	0	0	c_{3_}	16.31	16.31	19.4	0	0	0
			d_{1_}	0	0	0	0.25	0	0	c_{4_}	0	0	0	7.55	0	0
			d_{2_}	0	0	0	0	-0.25	0	c_{5_}	0	0	0	0	7.55	0
			d_{3_}	0	0	0	0	0	0	c_{6_}	0	0	0	0	0	5.69
473	Crystal Name: But-2-ynoic acid Chemical Formula: C₄H₄O₂ H-M Space Group: P2₁ HD View 3D View Crystal Details	7054722
			e_{1_}	0	0	0	-0.06	0	0.07	c_{1_}	10.82	4.83	4.21	0	-1.15	0
			e_{2_}	0.04	-0.01	0.01	0	-0.03	0	c_{2_}	4.83	24.24	10.89	0	-3.39	0
			e_{3_}	0	0	0	0.08	0	-0.06	c_{3_}	4.21	10.89	14.37	0	-0.67	0
			d_{1_}	0	0	0	86.76	0	156.81	c_{4_}	0	0	0	11	0	-6.48
			d_{2_}	3.3	-2.8	1.25	0	-7.24	0	c_{5_}	-1.15	-3.39	-0.67	0	4.37	0
			d_{3_}	0	0	0	-50.04	0	-96.65	c_{6_}	0	0	0	-6.48	0	4
474	Crystal Name: L-leucine Chemical Formula: C₆H₁₃NO₂ H-M Space Group: P1₂1₁ HD View 3D View Crystal Details	2005171
			e_{1_}	0	0	0	0	0	0.02	c_{1_}	31.97	16.94	7.55	0	-1.49	0
			e_{2_}	0.08	-0.14	0.02	0	0.04	0	c_{2_}	16.94	25.63	6.82	0	1.28	0
			e_{3_}	0	0	0	-0.02	0	0.01	c_{3_}	7.55	6.82	27.56	0	1.85	0
			d_{1_}	0	0	0	-0.46	0	1.86	c_{4_}	0	0	0	3.67	0	-0.14
			d_{2_}	10.37	-13.34	0.12	0	16.67	0	c_{5_}	-1.49	1.28	1.85	0	4.53	0
			d_{3_}	0	0	0	-4.74	0	1.56	c_{6_}	0	0	0	-0.14	0	8.93
475	Crystal Name: L-histidine Chemical Formula: C₆H₉N₃O₂ H-M Space Group: P2₁ HD View 3D View Crystal Details	2108876
			e_{1_}	0	0	0	0.02	0	-0.13	c_{1_}	37.59	12.34	9.1	0	0.22	0
			e_{2_}	0.05	0.05	-0.05	0	-0.03	0	c_{2_}	12.34	20.57	8.65	0	1.45	0
			e_{3_}	0	0	0	0.01	0	0	c_{3_}	9.1	8.65	100.59	0	-12.4	0
			d_{1_}	0	0	0	3.73	0	-14.39	c_{4_}	0	0	0	5.14	0	0.12
			d_{2_}	0.51	4.88	-3.14	0	-17.62	0	c_{5_}	0.22	1.45	-12.4	0	4.45	0
			d_{3_}	0	0	0	1.09	0	-0.25	c_{6_}	0	0	0	0.12	0	8.94

Predicted Material Properties Repository and Database (CrystalDFT)

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