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}
51	Crystal Name: Pyrimidine Chemical Formula: C₄H₄N₂ H-M Space Group: Pna2₁ HD View 3D View Crystal Details	4516343
			e_{1_}	0	0	0	0	0.02	0	c_{1_}	21.13	12.91	4.93	0	0	0
			e_{2_}	0	0	0	0.01	0	0	c_{2_}	12.91	29.83	8.76	0	0	0
			e_{3_}	0.07	0.02	0.04	0	0	0	c_{3_}	4.93	8.76	23.38	0	0	0
			d_{1_}	0	0	0	0	-39.6	0	c_{4_}	0	0	0	1.64	0	0
			d_{2_}	0	0	0	8.06	0	0	c_{5_}	0	0	0	0	-0.42	0
			d_{3_}	3.43	-1.05	1.34	0	0	0	c_{6_}	0	0	0	0	0	5.5
52	Crystal Name: 4-aminobenzoic acid Chemical Formula: C₇H₇NO₂ H-M Space Group: Pc HD View 3D View Crystal Details	7232199
			e_{1_}	0.09	0.01	-0.02	0	0.02	0	c_{1_}	27.11	15.98	12.27	0	2.85	0
			e_{2_}	0	0	0	-0.04	0	0.02	c_{2_}	15.98	20.92	16.27	0	-4.62	0
			e_{3_}	0.05	0	0	0	0.07	0	c_{3_}	12.27	16.27	21.01	0	1.53	0
			d_{1_}	5.66	-1.55	-2.88	0	-0.03	0	c_{4_}	0	0	0	6.79	0	-3.93
			d_{2_}	0	0	0	-5.77	0	-0.68	c_{5_}	2.85	-4.62	1.53	0	10.95	0
			d_{3_}	-1.38	8.43	-6.48	0	11.64	0	c_{6_}	0	0	0	-3.93	0	8.79
53	Crystal Name: n-Methyl-4-hydroxyproline Chemical Formula: C₆H₁₁NO₃ H-M Space Group: P2₁ HD View 3D View Crystal Details	2201566
			e_{1_}	0	0	0	0	0	-0.1	c_{1_}	20.17	11.72	11.91	0	0.3	0
			e_{2_}	-0.08	-0.01	0	0	0.02	0	c_{2_}	11.72	21.68	14.24	0	3.36	0
			e_{3_}	0	0	0	-0.09	0	-0.08	c_{3_}	11.91	14.24	33	0	0.34	0
			d_{1_}	0	0	0	6.31	0	-15.49	c_{4_}	0	0	0	8.98	0	3.51
			d_{2_}	-5.49	1.22	1.35	0	1.44	0	c_{5_}	0.3	3.36	0.34	0	12.21	0
			d_{3_}	0	0	0	-7.19	0	-7.67	c_{6_}	0	0	0	3.51	0	7.57
54	Crystal Name: Oxammite Chemical Formula: C₂H₂N₂O₅ H-M Space Group: P2₁2₁2 HD View 3D View Crystal Details	9014965
			e_{1_}	0	0	0	0.04	0	0	c_{1_}	2.31	1.6	2.35	0	0	0
			e_{2_}	0	0	0	0	0.01	0	c_{2_}	1.6	5.49	-0.19	0	0	0
			e_{3_}	0	0	0	0	0	0.02	c_{3_}	2.35	-0.19	7.84	0	0	0
			d_{1_}	0	0	0	-19.08	0	0	c_{4_}	0	0	0	-1.88	0	0
			d_{2_}	0	0	0	0	-6.39	0	c_{5_}	0	0	0	0	-1.18	0
			d_{3_}	0	0	0	0	0	-15.36	c_{6_}	0	0	0	0	0	-0.99
55	Crystal Name: 3-Aminoxanthene-9-one Chemical Formula: C₁₃H₉NO₂ H-M Space Group: P2₁ HD View 3D View Crystal Details	2001268
			e_{1_}	0	0	0	-0.03	0	0.02	c_{1_}	18.11	16.26	14.69	0	-2.22	0
			e_{2_}	0.01	0.02	0.09	0	-0.03	0	c_{2_}	16.26	15.2	15.67	0	-0.17	0
			e_{3_}	0	0	0	0	0	0.08	c_{3_}	14.69	15.67	27.72	0	-3.11	0
			d_{1_}	0	0	0	-69.18	0	22.11	c_{4_}	0	0	0	1.08	0	2.07
			d_{2_}	18.97	-29.11	10.09	0	4.64	0	c_{5_}	-2.22	-0.17	-3.11	0	8.04	0
			d_{3_}	0	0	0	-50.84	0	25.3	c_{6_}	0	0	0	2.07	0	7.32
56	Crystal Name: Cyclo(glycyl-L-seryl) Chemical Formula: C₅H₈N₂O₃ H-M Space Group: P2₁ HD View 3D View Crystal Details	2004537
			e_{1_}	0	0	0	-0.02	0	0.05	c_{1_}	32.97	13.6	20.92	0	6.2	0
			e_{2_}	0.09	0.05	-0.04	0	0.06	0	c_{2_}	13.6	39.7	9.86	0	4.47	0
			e_{3_}	0	0	0	0.09	0	0.04	c_{3_}	20.92	9.86	29.11	0	4.62	0
			d_{1_}	0	0	0	-14.24	0	19.55	c_{4_}	0	0	0	10.89	0	6.95
			d_{2_}	5.66	0.36	-6.19	0	4.79	0	c_{5_}	6.2	4.47	4.62	0	9.87	0
			d_{3_}	0	0	0	11.42	0	-5.44	c_{6_}	0	0	0	6.95	0	7.74
57	Crystal Name: N-Aminopyridine-2-carboximidamide Chemical Formula: C₆H₈N₄ H-M Space Group: P2₁ HD View 3D View Crystal Details	2242232
			e_{1_}	0	0	0	-0.01	0	-0.11	c_{1_}	25.35	12.87	15.22	0	1.36	0
			e_{2_}	0.03	-0.08	-0.11	0	0	0	c_{2_}	12.87	25.87	13.49	0	-1.87	0
			e_{3_}	0	0	0	0.01	0	-0.02	c_{3_}	15.22	13.49	31.09	0	0.19	0
			d_{1_}	0	0	0	-14.43	0	-22.19	c_{4_}	0	0	0	4.25	0	-2.19
			d_{2_}	6.04	-3.78	-4.97	0	-1.28	0	c_{5_}	1.36	-1.87	0.19	0	7.43	0
			d_{3_}	0	0	0	0.25	0	-3.3	c_{6_}	0	0	0	-2.19	0	6.25
58	Crystal Name: Phenanthrene Chemical Formula: C₁₄H₁₀ H-M Space Group: P2₁ HD View 3D View Crystal Details	5000181
			e_{1_}	0	0	0	0	0	0.01	c_{1_}	10.41	10.8	8.53	0	-0.07	0
			e_{2_}	0	0	0	0	0	0	c_{2_}	10.8	12.62	7.82	0	-0.2	0
			e_{3_}	0	0	0	-0.01	0	-0.01	c_{3_}	8.53	7.82	21.49	0	1.43	0
			d_{1_}	0	0	0	1.63	0	2.21	c_{4_}	0	0	0	1.99	0	-0.29
			d_{2_}	-5.75	4.7	0.66	0	0.46	0	c_{5_}	-0.07	-0.2	1.43	0	2.5	0
			d_{3_}	0	0	0	-5.65	0	-2.28	c_{6_}	0	0	0	-0.29	0	4.39
59	Crystal Name: Beta-Glycine Chemical Formula: C₂H₅NO₂ H-M Space Group: P2₁ HD View 3D View Crystal Details	4505645
			e_{1_}	0	0	0	-0.11	0	0.22	c_{1_}	66.91	13.34	21	0	-8.21	0
			e_{2_}	0.01	-0.11	0.1	0	-0.06	0	c_{2_}	13.34	27.37	14.88	0	-3.1	0
			e_{3_}	0	0	0	0.02	0	-0.06	c_{3_}	21	14.88	78.56	0	-20.33	0
			d_{1_}	0	0	0	-18.6	0	45.8	c_{4_}	0	0	0	8.82	0	1.23
			d_{2_}	0.4	-5.19	1.49	0	-2.48	0	c_{5_}	-8.21	-3.1	-20.33	0	17.45	0
			d_{3_}	0	0	0	3.62	0	-12.64	c_{6_}	0	0	0	1.23	0	5.2
60	Crystal Name: L-(+)-lactic acid Chemical Formula: C₃H₆O₃ H-M Space Group: P2₁2₁2₁ HD View 3D View Crystal Details	5000199
			e_{1_}	0	0	0	-0.02	0	0	c_{1_}	14.11	12.27	9.51	0	0	0
			e_{2_}	0	0	0	0	-0.08	0	c_{2_}	12.27	23.55	15.5	0	0	0
			e_{3_}	0	0	0	0	0	0.04	c_{3_}	9.51	15.5	23.74	0	0	0
			d_{1_}	0	0	0	-1.8	0	0	c_{4_}	0	0	0	8.42	0	0
			d_{2_}	0	0	0	0	-8.82	0	c_{5_}	0	0	0	0	8.55	0
			d_{3_}	0	0	0	0	0	2.74	c_{6_}	0	0	0	0	0	14.5
61	Crystal Name: Dibenzo[c,e]oxepine-5,7-dione Chemical Formula: C₁₄H₈O₃ H-M Space Group: P2₁2₁2 HD View 3D View Crystal Details	7212769
			e_{1_}	0	0	0	-0.02	0	0	c_{1_}	35.43	14.44	15.17	0	0	0
			e_{2_}	0	0	0	0	0.1	0	c_{2_}	14.44	19.02	5.54	0	0	0
			e_{3_}	0	0	0	0	0	0	c_{3_}	15.17	5.54	31.21	0	0	0
			d_{1_}	0	0	0	-6.71	0	0	c_{4_}	0	0	0	3.41	0	0
			d_{2_}	0	0	0	0	23.13	0	c_{5_}	0	0	0	0	4.4	0
			d_{3_}	0	0	0	0	0	1.33	c_{6_}	0	0	0	0	0	3.04
62	Crystal Name: (2E)-1-Phenyl-2-[1-(2-phenylprop-2-en-1-yl)pyrrolidin-2-ylidene]ethanone Chemical Formula: C₂₁H₂₁NO H-M Space Group: P1 HD View 3D View Crystal Details	2236837
			e_{1_}	0.04	-0.01	0.04	-0.03	0.03	-0.01	c_{1_}	12.31	8.76	10.09	2.28	3.36	6.14
			e_{2_}	0	-0.07	0.03	0.01	0	0	c_{2_}	8.76	20.09	10.65	-2.26	4.47	2.52
			e_{3_}	0.01	0.02	0.02	0	-0.01	-0.01	c_{3_}	10.09	10.65	12.56	0.43	0.98	3.42
			d_{1_}	1.85	-10.22	10.43	-10.91	11.49	-2.11	c_{4_}	2.28	-2.26	0.43	5.51	0.3	3.12
			d_{2_}	-3.39	-10.74	15	1.62	8.23	-6.86	c_{5_}	3.36	4.47	0.98	0.3	5.12	0.42
			d_{3_}	-7.39	-0.33	6.92	0.88	1.74	3.47	c_{6_}	6.14	2.52	3.42	3.12	0.42	1.26
63	Crystal Name: But-2-ynoic acid Chemical Formula: C₄H₄O₂ H-M Space Group: P2₁ HD View 3D View Crystal Details	7054721
			e_{1_}	0	0	0	-0.05	0	0.07	c_{1_}	17.41	5.91	6.06	0	-1.32	0
			e_{2_}	-0.03	-0.02	0	0	-0.02	0	c_{2_}	5.91	24.41	11.05	0	-3.33	0
			e_{3_}	0	0	0	0.08	0	-0.04	c_{3_}	6.06	11.05	15.26	0	-0.85	0
			d_{1_}	0	0	0	-83.98	0	-126.66	c_{4_}	0	0	0	10.83	0	-6.75
			d_{2_}	-2.01	-1.68	1.69	0	-4.88	0	c_{5_}	-1.32	-3.33	-0.85	0	4.51	0
			d_{3_}	0	0	0	-9.72	0	-28.11	c_{6_}	0	0	0	-6.75	0	3.89
64	Crystal Name: C4 H4 O2 Chemical Formula: But^-₂^-ynoicacid H-M Space Group: P2₁ HD View 3D View Crystal Details	7054718
			e_{1_}	0	0	0	0.03	0	-0.06	c_{1_}	16.7	7.61	2.47	0	-0.49	0
			e_{2_}	0.02	0.02	0	0	0	0	c_{2_}	7.61	24.26	12.79	0	-3.33	0
			e_{3_}	0	0	0	0.02	0	0.02	c_{3_}	2.47	12.79	4.88	0	-0.77	0
			d_{1_}	0	0	0	-1939.81	0	-3330.94	c_{4_}	0	0	0	10.43	0	-6.08
			d_{2_}	1.65	-1.91	4.04	0	-0.81	0	c_{5_}	-0.49	-3.33	-0.77	0	3.77	0
			d_{3_}	0	0	0	1340.32	0	2295.12	c_{6_}	0	0	0	-6.08	0	3.56
65	Crystal Name: 4-hydroxybenzamide Chemical Formula: C₇H₇NO₂ H-M Space Group: P2₁ HD View 3D View Crystal Details	4507100
			e_{1_}	0	0	0	0	0	0.04	c_{1_}	12.26	12.99	10.73	0	-0.09	0
			e_{2_}	0.01	-0.15	0.13	0	0.02	0	c_{2_}	12.99	35.12	14.36	0	0.8	0
			e_{3_}	0	0	0	-0.1	0	-0.04	c_{3_}	10.73	14.36	70.35	0	9.24	0
			d_{1_}	0	0	0	-1.21	0	8.93	c_{4_}	0	0	0	8.07	0	1.03
			d_{2_}	6.27	-7.73	2.78	0	-1.83	0	c_{5_}	-0.09	0.8	9.24	0	1.75	0
			d_{3_}	0	0	0	-11.98	0	-6.71	c_{6_}	0	0	0	1.03	0	4.34
66	Crystal Name: 1,3-dimethylurea Chemical Formula: C₃H₈N₂O H-M Space Group: P2₁2₁2 HD View 3D View Crystal Details	2105329
			e_{1_}	0	0	0	-0.12	0	0	c_{1_}	6.99	6.99	3.82	0	0	0
			e_{2_}	0	0	0	0	0	0	c_{2_}	6.99	9.85	4	0	0	0
			e_{3_}	0	0	0	0	0	0	c_{3_}	3.82	4	61.61	0	0	0
			d_{1_}	0	0	0	-158.1	0	0	c_{4_}	0	0	0	0.79	0	0
			d_{2_}	0	0	0	0	0.5	0	c_{5_}	0	0	0	0	2.8	0
			d_{3_}	0	0	0	0	0	0.35	c_{6_}	0	0	0	0	0	8.65
67	Crystal Name: Perdeutero-1,3,5,7-tetraazatricyclo[3.3.1.13,7]decane Chemical Formula: C₆D₁₂N₄ H-M Space Group: I–4₃m HD View 3D View Crystal Details	2300672
			e_{1_}	0	0	0	0.07	0	0	c_{1_}	26.69	6.14	6.14	0	0	0
			e_{2_}	0	0	0	0	0.07	0	c_{2_}	6.14	26.69	6.14	0	0	0
			e_{3_}	0	0	0	0	0	0.07	c_{3_}	6.14	6.14	26.69	0	0	0
			d_{1_}	0	0	0	12.81	0	0	c_{4_}	0	0	0	5.57	0	0
			d_{2_}	0	0	0	0	12.81	0	c_{5_}	0	0	0	0	5.57	0
			d_{3_}	0	0	0	0	0	12.81	c_{6_}	0	0	0	0	0	5.57
68	Crystal Name: urea Chemical Formula: CH₄N₂O H-M Space Group: P–4₂1m HD View 3D View Crystal Details	1566504
			e_{1_}	0	0	0	0.08	0	0	c_{1_}	13.29	12.82	11.79	0	0	0
			e_{2_}	0	0	0	0	0.08	0	c_{2_}	12.82	13.29	11.79	0	0	0
			e_{3_}	0	0	0	0	0	-0.03	c_{3_}	11.79	11.79	64.81	0	0	0
			d_{1_}	0	0	0	10.56	0	0	c_{4_}	0	0	0	7.88	0	0
			d_{2_}	0	0	0	0	10.56	0	c_{5_}	0	0	0	0	7.88	0
			d_{3_}	0	0	0	0	0	-1.9	c_{6_}	0	0	0	0	0	17.33
69	Crystal Name: 3-Cyano-4-(3-cyano-1,2,4-oxadiazol-5-yl)-1,2,5-oxadiazole-2-oxide Chemical Formula: C₆N₆O₃ H-M Space Group: P2₁ HD View 3D View Crystal Details	7203943
			e_{1_}	0	0	0	-0.01	0	-0.03	c_{1_}	12.25	10.76	7.25	0	-2.17	0
			e_{2_}	-0.02	0	-0.02	0	0.01	0	c_{2_}	10.76	11.28	8.23	0	-1.79	0
			e_{3_}	0	0	0	-0.02	0	-0.01	c_{3_}	7.25	8.23	13.86	0	0.46	0
			d_{1_}	0	0	0	-5.98	0	-10.46	c_{4_}	0	0	0	4.73	0	-2.22
			d_{2_}	-8.5	12.65	-4.98	0	8.4	0	c_{5_}	-2.17	-1.79	0.46	0	1.72	0
			d_{3_}	0	0	0	-6.66	0	-6.93	c_{6_}	0	0	0	-2.22	0	4.25
70	Crystal Name: (+)-(Z)-fenchone oxime], (+)-(Z)-1,3,3-trimethyl-anti-7-chlorobicyclo[2.2.1]heptan-2-one oxime Chemical Formula: C₁₀H₁₇NO H-M Space Group: P2₁ HD View 3D View Crystal Details	1559510
			e_{1_}	0	0	0	-0.03	0	0.01	c_{1_}	-7.92	-7.55	-4.76	0	-3.2	0
			e_{2_}	-0.01	-0.05	0.06	0	0.08	0	c_{2_}	-7.55	-7.7	-4.12	0	-3.99	0
			e_{3_}	0	0	0	0.01	0	-0.05	c_{3_}	-4.76	-4.12	-3.27	0	-2.15	0
			d_{1_}	1.18	-0.35	-0.79	46.73	-0.43	-49.98	c_{4_}	0	0	0	0.37	0	0.95
			d_{2_}	164.87	-43.6	-190.68	0	-17.52	0	c_{5_}	-3.2	-3.99	-2.15	0	-1.27	0
			d_{3_}	0.22	-0.04	-0.13	-70.96	-0.11	34.71	c_{6_}	0	0	0	0.95	0	0.64
71	Crystal Name: 2-(1,2-Diacetylhydrazino)acetamide Chemical Formula: C₆H₁₁N₃O₃ H-M Space Group: P2₁ HD View 3D View Crystal Details	7106863
			e_{1_}	0	0	0	0	0	-0.08	c_{1_}	31.65	12.35	16.77	0	-4.98	0
			e_{2_}	-0.04	-0.26	0.09	0	0	0	c_{2_}	12.35	28.8	11.97	0	0.46	0
			e_{3_}	0	0	0	-0.01	0	0.02	c_{3_}	16.77	11.97	34.48	0	-4.71	0
			d_{1_}	0	0	0	5.68	0	-17.91	c_{4_}	0	0	0	3.15	0	0.74
			d_{2_}	0.64	-12.6	7.5	0	5.37	0	c_{5_}	-4.98	0.46	-4.71	0	7.38	0
			d_{3_}	0	0	0	-3.93	0	5.02	c_{6_}	0	0	0	0.74	0	4.51
72	Crystal Name: urea Chemical Formula: CH₄N₂O H-M Space Group: P–4₂1m HD View 3D View Crystal Details	1566518
			e_{1_}	0	0	0	0.07	0	0	c_{1_}	13.51	13.97	12.06	0	0	0
			e_{2_}	0	0	0	0	0.07	0	c_{2_}	13.97	13.51	12.06	0	0	0
			e_{3_}	0	0	0	0	0	-0.03	c_{3_}	12.06	12.06	67.75	0	0	0
			d_{1_}	0	0	0	9.11	0	0	c_{4_}	0	0	0	8.07	0	0
			d_{2_}	0	0	0	0	9.11	0	c_{5_}	0	0	0	0	8.07	0
			d_{3_}	0	0	0	0	0	-1.88	c_{6_}	0	0	0	0	0	17.98
73	Crystal Name: (indazolo[2,3-a]quinolin-11(6aH)-yl)(phenyl)methanone Chemical Formula: C₂₂H₁₆N₂O H-M Space Group: P1 HD View 3D View Crystal Details	4035179
			e_{1_}	0.01	-0.04	0.03	-0.02	-0.01	-0.03	c_{1_}	16.38	11.86	10.84	-1.77	-0.07	0.08
			e_{2_}	0	0	0.02	-0.03	-0.01	-0.01	c_{2_}	11.86	19.02	9.96	-0.86	1.95	-1.55
			e_{3_}	0.02	-0.02	-0.12	-0.03	0	-0.01	c_{3_}	10.84	9.96	22.67	2.28	1.36	3.4
			d_{1_}	1.44	-6.67	5.53	-2.8	-0.84	-10.59	c_{4_}	-1.77	-0.86	2.28	5.69	1.2	1.69
			d_{2_}	-3.59	-0.02	3.74	-7.77	-0.72	-2.21	c_{5_}	-0.07	1.95	1.36	1.2	5.84	-0.58
			d_{3_}	8.7	-1.5	-9.52	0.04	2.99	4	c_{6_}	0.08	-1.55	3.4	1.69	-0.58	5.29
74	Crystal Name: RR-tartaric acid Chemical Formula: C₄H₆O₆ H-M Space Group: P2₁ HD View 3D View Crystal Details	7241735
			e_{1_}	0	0	0	-0.19	0	0.11	c_{1_}	47.85	13.06	27.84	0	-9.47	0
			e_{2_}	0.11	0.09	0.17	0	-0.06	0	c_{2_}	13.06	22.99	12.35	0	-4.55	0
			e_{3_}	0	0	0	0.15	0	-0.1	c_{3_}	27.84	12.35	101.87	0	-26.94	0
			d_{1_}	0	0	0	-14.03	0	8.01	c_{4_}	0	0	0	12.6	0	-2.04
			d_{2_}	0.94	2.83	0.78	0	-1.04	0	c_{5_}	-9.47	-4.55	-26.94	0	19.12	0
			d_{3_}	0	0	0	10.59	0	-8.29	c_{6_}	0	0	0	-2.04	0	9.73
75	Crystal Name: 2-methyl-1H-imidazole Chemical Formula: C₄H₆N₂ H-M Space Group: P2₁2₁2₁ HD View 3D View Crystal Details	7244957
			e_{1_}	0	0	0	0	0	0	c_{1_}	9.51	9.27	2.63	0	0	0
			e_{2_}	0	0	0	0	-0.01	0	c_{2_}	9.27	12.53	1.82	0	0	0
			e_{3_}	0	0	0	0	0	-0.02	c_{3_}	2.63	1.82	41.93	0	0	0
			d_{1_}	0	0	0	0.68	0	0	c_{4_}	0	0	0	2.34	0	0
			d_{2_}	0	0	0	0	-3.85	0	c_{5_}	0	0	0	0	1.44	0
			d_{3_}	0	0	0	0	0	-2.19	c_{6_}	0	0	0	0	0	8.29

Predicted Material Properties Repository and Database (CrystalDFT)

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