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}
226	Crystal Name: Glycine Chemical Formula: C₂H₅NO₂ H-M Space Group: P3₁ HD View 3D View Crystal Details	4037662
			e_{1_}	0.09	-0.09	0	-0.08	0.09	0.02	c_{1_}	36.21	21.51	18.41	1.53	1.02	0
			e_{2_}	0.02	-0.02	0	0.09	0.08	-0.09	c_{2_}	21.51	36.21	18.41	-1.53	-1.02	0
			e_{3_}	-0.03	-0.03	0.81	0	0	0	c_{3_}	18.41	18.41	84.95	0	0	0
			d_{1_}	6.25	-6.25	0	-6.57	4.95	1.18	c_{4_}	1.53	-1.53	0	15.21	0	-1.02
			d_{2_}	0.59	-0.59	0	4.95	6.57	-12.5	c_{5_}	1.02	-1.02	0	0	15.21	1.53
			d_{3_}	-4.14	-4.14	11.38	0	0	0	c_{6_}	0	0	0	-1.02	1.53	7.35
227	Crystal Name: But-2-ynoic acid Chemical Formula: C₄H₄O₂ H-M Space Group: P2₁ HD View 3D View Crystal Details	7054723
			e_{1_}	0	0	0	-0.07	0	0.06	c_{1_}	14.74	4.88	5.07	0	-1.25	0
			e_{2_}	-0.02	0.01	0.01	0	-0.03	0	c_{2_}	4.88	23.56	10.62	0	-3.38	0
			e_{3_}	0	0	0	0.07	0	-0.07	c_{3_}	5.07	10.62	14.18	0	-0.94	0
			d_{1_}	0	0	0	9.94	0	29.63	c_{4_}	0	0	0	10.85	0	-6.16
			d_{2_}	-2.38	-1.11	1.79	0	-7.61	0	c_{5_}	-1.25	-3.38	-0.94	0	4.14	0
			d_{3_}	0	0	0	-21.05	0	-48.24	c_{6_}	0	0	0	-6.16	0	4.14
228	Crystal Name: Ravatite Chemical Formula: C₁₄H₁₀ H-M Space Group: P2₁ HD View 3D View Crystal Details	9011267
			e_{1_}	0	0	0	0.24	0	0.09	c_{1_}	17.96	10.64	12.92	0	-2.21	0
			e_{2_}	-0.62	5.64	7.78	0	2.27	0	c_{2_}	10.64	509.29	95.89	0	13.63	0
			e_{3_}	0	0	0	0.19	0	0.01	c_{3_}	12.92	95.89	-493.45	0	-113.71	0
			d_{1_}	0	0	0	6.51	-0.01	-22.8	c_{4_}	0	0	0	76.14	0	11.16
			d_{2_}	-200.32	8.84	120.1	0	-604.84	0	c_{5_}	-2.21	13.63	-113.71	0	-25.4	0
			d_{3_}	0	0	0	1.66	0	6.02	c_{6_}	0	0	0	11.16	0	-0.76
229	Crystal Name: Pyrimidine Chemical Formula: C₄H₄N₂ H-M Space Group: Pna2₁ HD View 3D View Crystal Details	4516354
			e_{1_}	0	0	0	0	0.02	0	c_{1_}	22.77	14.15	5.27	0	0	0
			e_{2_}	0	0	0	0.01	0	0	c_{2_}	14.15	31.87	9.35	0	0	0
			e_{3_}	0.07	0.02	0.04	0	0	0	c_{3_}	5.27	9.35	24.51	0	0	0
			d_{1_}	0	0	0	0	-65.9	0	c_{4_}	0	0	0	1.73	0	0
			d_{2_}	0	0	0	6.45	0	0	c_{5_}	0	0	0	0	-0.28	0
			d_{3_}	3.5	-1.12	1.16	0	0	0	c_{6_}	0	0	0	0	0	5.93
230	Crystal Name: L-aspartic acid Chemical Formula: C₄H₇NO₄ H-M Space Group: P2₁ HD View 3D View Crystal Details	5000412
			e_{1_}	0	0	0	0.03	0	-0.05	c_{1_}	122.3	15.99	14.19	0	-17.77	0
			e_{2_}	-0.05	0	0.05	0	0.01	0	c_{2_}	15.99	30.47	15.73	0	-6.14	0
			e_{3_}	0	0	0	-0.12	0	0.15	c_{3_}	14.19	15.73	38.58	0	-8.66	0
			d_{1_}	0	0	0	2.72	0	-3.31	c_{4_}	0	0	0	11.12	0	0.8
			d_{2_}	-0.36	-0.47	1.98	0	1.74	0	c_{5_}	-17.77	-6.14	-8.66	0	11.78	0
			d_{3_}	0	0	0	-11.65	0	10.49	c_{6_}	0	0	0	0.8	0	15.1
231	Crystal Name: Ammonium 5-azidotetrazolate Chemical Formula: CH₄N₈ H-M Space Group: P2₁ HD View 3D View Crystal Details	4103805
			e_{1_}	0	0	0	-0.02	0	-0.01	c_{1_}	15.77	14.26	16.04	0	-6.38	0
			e_{2_}	0.04	-0.09	0.04	0	-0.05	0	c_{2_}	14.26	42.21	14.36	0	-3.95	0
			e_{3_}	0	0	0	-0.02	0	0.04	c_{3_}	16.04	14.36	40.24	0	-13.77	0
			d_{1_}	0	0	0	-4.64	0	-1.99	c_{4_}	0	0	0	4.08	0	-1.59
			d_{2_}	5.49	-4.06	-1.33	0	-4.98	0	c_{5_}	-6.38	-3.95	-13.77	0	9.72	0
			d_{3_}	0	0	0	-3.85	0	3.86	c_{6_}	0	0	0	-1.59	0	7.81
232	Crystal Name: spirolactide Chemical Formula: C₆H₆O₄ H-M Space Group: P2₁ HD View 3D View Crystal Details	1515926
			e_{1_}	0	0	0	-0.02	0	-0.03	c_{1_}	19.21	11.69	10.03	0	4.52	0
			e_{2_}	0.01	0.02	0.05	0	-0.02	0	c_{2_}	11.69	23.83	13.09	0	0.7	0
			e_{3_}	0	0	0	0.06	0	-0.01	c_{3_}	10.03	13.09	18.5	0	2.62	0
			d_{1_}	0	0	0	-3.84	0	-3.72	c_{4_}	0	0	0	5.15	0	0.21
			d_{2_}	0.47	-1.08	3.72	0	-5.12	0	c_{5_}	4.52	0.7	2.62	0	5.99	0
			d_{3_}	0	0	0	11.66	0	-1.09	c_{6_}	0	0	0	0.21	0	7.65
233	Crystal Name: guanidinium and hydroxyguanidinium salts of dinitramide Chemical Formula: CH₆N₆O₅ H-M Space Group: Pc HD View 3D View Crystal Details	1541839
			e_{1_}	-0.13	-0.09	0.03	0	0.03	0	c_{1_}	27.24	6.84	26.49	0	-2.92	0
			e_{2_}	0	0	0	0.02	0	0.03	c_{2_}	6.84	21.61	5.71	0	-1.76	0
			e_{3_}	0.13	0.03	-0.06	0	0.02	0	c_{3_}	26.49	5.71	30.26	0	-3.99	0
			d_{1_}	-39.59	-0.76	36.73	0	6.06	0	c_{4_}	0	0	0	-0.06	0	0.5
			d_{2_}	0	0	0	-147.73	0	26.05	c_{5_}	-2.92	-1.76	-3.99	0	9.54	0
			d_{3_}	45.85	-2.26	-41.88	0	-1.79	0	c_{6_}	0	0	0	0.5	0	3.85
234	Crystal Name: urea Chemical Formula: CH₄N₂O H-M Space Group: P–4₂1m HD View 3D View Crystal Details	1566506
			e_{1_}	0	0	0	0.08	0	0	c_{1_}	14.02	14.26	12.23	0	0	0
			e_{2_}	0	0	0	0	0.08	0	c_{2_}	14.26	14.02	12.23	0	0	0
			e_{3_}	0	0	0	0	0	-0.03	c_{3_}	12.23	12.23	70.04	0	0	0
			d_{1_}	0	0	0	9.53	0	0	c_{4_}	0	0	0	8.08	0	0
			d_{2_}	0	0	0	0	9.53	0	c_{5_}	0	0	0	0	8.08	0
			d_{3_}	0	0	0	0	0	-1.69	c_{6_}	0	0	0	0	0	18.4
235	Crystal Name: Urea Chemical Formula: CO(NH₂)₂ H-M Space Group: P–4₂1m HD View 3D View Crystal Details	1008775
			e_{1_}	0	0	0	0.07	0	0	c_{1_}	14.01	13.62	12.14	0	0	0
			e_{2_}	0	0	0	0	0.07	0	c_{2_}	13.62	14.01	12.14	0	0	0
			e_{3_}	0	0	0	0	0	-0.03	c_{3_}	12.14	12.14	67.53	0	0	0
			d_{1_}	0	0	0	8.41	0	0	c_{4_}	0	0	0	8.16	0	0
			d_{2_}	0	0	0	0	8.41	0	c_{5_}	0	0	0	0	8.16	0
			d_{3_}	0	0	0	0	0	-1.83	c_{6_}	0	0	0	0	0	18.06
236	Crystal Name: 3,7,9-Trioxatricyclo[4.2.1.02,4]nonan-5-ol Chemical Formula: C₆H₈O₄ H-M Space Group: P2₁ HD View 3D View Crystal Details	7152121
			e_{1_}	0	0	0	-0.06	0	0	c_{1_}	25.05	6.26	12.84	0	-4.26	0
			e_{2_}	-0.02	-0.04	-0.02	0	-0.03	0	c_{2_}	6.26	28.5	13.08	0	0.57	0
			e_{3_}	0	0	0	0.14	0	-0.04	c_{3_}	12.84	13.08	21.87	0	-1.7	0
			d_{1_}	0	0	0	-9.02	0	1.31	c_{4_}	0	0	0	7.13	0	0.13
			d_{2_}	-1.46	-1.18	0.12	0	-5.86	0	c_{5_}	-4.26	0.57	-1.7	0	5.58	0
			d_{3_}	0	0	0	20.42	0	-9.36	c_{6_}	0	0	0	0.13	0	4.62
237	Crystal Name: cellulose Chemical Formula: C₁₂H₁₄D₁₀O₆ H-M Space Group: P1 HD View 3D View Crystal Details	4114383
			e_{1_}	0.15	-0.02	0	0.03	-0.04	0	c_{1_}	169.02	11.03	11.17	-1.73	-10.92	-5.37
			e_{2_}	-0.05	0.01	-0.01	-0.05	-0.03	0	c_{2_}	11.03	28.47	24.03	-13.47	3.7	-4.56
			e_{3_}	-0.03	0.04	-0.01	-0.04	0	-0.01	c_{3_}	11.17	24.03	24.8	-11.73	2.04	-1.85
			d_{1_}	0.1	-4.54	5.62	2.36	-7.61	-6.9	c_{4_}	-1.73	-13.47	-11.73	16.01	-2.31	2.7
			d_{2_}	-0.95	2.7	-4.53	-5.17	-9.11	-4.33	c_{5_}	-10.92	3.7	2.04	-2.31	8.05	-5.07
			d_{3_}	-0.25	11.09	-11.91	-2.17	-2.26	0.85	c_{6_}	-5.37	-4.56	-1.85	2.7	-5.07	8.12
238	Crystal Name: 1,2-Dicyanobenzene Chemical Formula: C₈H₄N₂ H-M Space Group: Pmn2₁ HD View 3D View Crystal Details	2003687
			e_{1_}	0	0	0	0	-0.01	0	c_{1_}	25.09	8.09	8.38	0	0	0
			e_{2_}	0	0	0	0.1	0	0	c_{2_}	8.09	19.93	7.54	0	0	0
			e_{3_}	0.07	0.08	0.22	0	0	0	c_{3_}	8.38	7.54	17.9	0	0	0
			d_{1_}	0	0	0	0	-6.64	0	c_{4_}	0	0	0	4.71	0	0
			d_{2_}	0	0	0	22.2	0	0	c_{5_}	0	0	0	0	2.21	0
			d_{3_}	-1.77	-0.34	13.54	0	0	0	c_{6_}	0	0	0	0	0	0.15
239	Crystal Name: Pyridine-N-oxide Chemical Formula: C₅H₅NO H-M Space Group: P4₁2₁2 HD View 3D View Crystal Details	2105865
			e_{1_}	0	0	0	0.02	0	0	c_{1_}	18.01	11.3	13.28	0	0	0
			e_{2_}	0	0	0	0	-0.02	0	c_{2_}	11.3	18.01	13.28	0	0	0
			e_{3_}	0	0	0	0	0	0	c_{3_}	13.28	13.28	15.75	0	0	0
			d_{1_}	0	0	0	3.07	0	0	c_{4_}	0	0	0	5.49	0	0
			d_{2_}	0	0	0	0	-3.07	0	c_{5_}	0	0	0	0	5.49	0
			d_{3_}	0	0	0	0	0	0	c_{6_}	0	0	0	0	0	3.94
240	Crystal Name: NA Chemical Formula: CH₄N₂O H-M Space Group: P–4₂1m HD View 3D View Crystal Details	2019369
			e_{1_}	0	0	0	0.07	0	0	c_{1_}	14.35	14.26	12.32	0	0	0
			e_{2_}	0	0	0	0	0.07	0	c_{2_}	14.26	14.35	12.32	0	0	0
			e_{3_}	0	0	0	0	0	-0.03	c_{3_}	12.32	12.32	70.01	0	0	0
			d_{1_}	0	0	0	9.06	0	0	c_{4_}	0	0	0	8.1	0	0
			d_{2_}	0	0	0	0	9.06	0	c_{5_}	0	0	0	0	8.1	0
			d_{3_}	0	0	0	0	0	-1.69	c_{6_}	0	0	0	0	0	18.59
241	Crystal Name: 2-hydroxy-5-Nitrotetrazole Chemical Formula: CHN₅O₃ H-M Space Group: Cc HD View 3D View Crystal Details	4103597
			e_{1_}	0.17	0.02	0.08	0	0.04	0	c_{1_}	37.5	5.38	5.27	0	4.51	0
			e_{2_}	0	0	0	0	0	0.02	c_{2_}	5.38	17.44	14.5	0	0.84	0
			e_{3_}	-0.03	0.02	0.02	0	0.04	0	c_{3_}	5.27	14.5	22.06	0	1.24	0
			d_{1_}	3.98	-5.15	6.09	0	3.26	0	c_{4_}	0	0	0	17.76	0	0.21
			d_{2_}	0	0	0	0.07	0	6.79	c_{5_}	4.51	0.84	1.24	0	6.24	0
			d_{3_}	-2.07	1.58	-0.11	0	8.3	0	c_{6_}	0	0	0	0.21	0	2.3
242	Crystal Name: 6-azidotetrazolo[5,1-a]phthalazine Chemical Formula: C₈H₄N₈ H-M Space Group: P2₁ HD View 3D View Crystal Details	4038997
			e_{1_}	0	0	0	-0.01	0	-0.09	c_{1_}	26.87	13.82	14.09	0	4.39	0
			e_{2_}	-0.08	-0.05	-0.02	0	0.02	0	c_{2_}	13.82	15.71	12.9	0	-1.18	0
			e_{3_}	0	0	0	-0.07	0	0.02	c_{3_}	14.09	12.9	17.39	0	1.7	0
			d_{1_}	0	0	0	-3.16	0	-14.66	c_{4_}	0	0	0	5.49	0	-0.67
			d_{2_}	-6.34	1.13	2.12	0	9.47	0	c_{5_}	4.39	-1.18	1.7	0	4.62	0
			d_{3_}	0	0	0	-12.85	0	1.44	c_{6_}	0	0	0	-0.67	0	6.43
243	Crystal Name: N-Phenylpyridine-2-carbamide Chemical Formula: C₁₂H₁₀N₂O H-M Space Group: Pc HD View 3D View Crystal Details	2219630
			e_{1_}	0.09	0.01	-0.02	0	0	0	c_{1_}	18.48	10.62	9.06	0	-2.96	0
			e_{2_}	0	0	0	-0.02	0	0.01	c_{2_}	10.62	18.97	13.41	0	1.41	0
			e_{3_}	0.1	0.04	0.02	0	0.01	0	c_{3_}	9.06	13.41	13.94	0	0.52	0
			d_{1_}	9.97	0.41	-8.48	0	8.99	0	c_{4_}	0	0	0	10.78	0	0.85
			d_{2_}	0	0	0	-1.7	0	2.97	c_{5_}	-2.96	1.41	0.52	0	3.84	0
			d_{3_}	10.81	-2.41	-3.74	0	13.09	0	c_{6_}	0	0	0	0.85	0	5.11
244	Crystal Name: Ammonium polyoxomolybdate Chemical Formula: C₂₁H₁₅NO₈ H-M Space Group: P1 HD View 3D View Crystal Details	7700255
			e_{1_}	0.07	0.07	0	-0.01	0.04	-0.08	c_{1_}	42.12	18.39	19.96	-7.75	15.63	-20.95
			e_{2_}	-0.04	-0.1	0.17	0.01	0.08	0.09	c_{2_}	18.39	21.06	13.25	0.39	1.41	-10.25
			e_{3_}	0.11	-0.06	0.43	-0.02	0.26	0	c_{3_}	19.96	13.25	58.33	6.79	16.85	-2.65
			d_{1_}	-61.7	-128.26	187.68	-353.86	-365.01	-202.58	c_{4_}	-7.75	0.39	6.79	6.27	-3.68	4.12
			d_{2_}	-6.07	-18.85	22.93	-38.51	-34.17	-16.01	c_{5_}	15.63	1.41	16.85	-3.68	13.38	-7.92
			d_{3_}	-63.42	-124.9	184.83	-345.83	-330.63	-184.85	c_{6_}	-20.95	-10.25	-2.65	4.12	-7.92	17.9
245	Crystal Name: 3-Methylideneoxolane-2,5-dione Chemical Formula: C₅H₄O₃ H-M Space Group: P2₁2₁2₁ HD View 3D View Crystal Details	2237472
			e_{1_}	0	0	0	0.02	0	0	c_{1_}	16.69	9.47	7.14	0	0	0
			e_{2_}	0	0	0	0	-0.11	0	c_{2_}	9.47	13.43	8.92	0	0	0
			e_{3_}	0	0	0	0	0	-0.1	c_{3_}	7.14	8.92	17.7	0	0	0
			d_{1_}	0	0	0	3.79	0	0	c_{4_}	0	0	0	6.53	0	0
			d_{2_}	0	0	0	0	-37.75	0	c_{5_}	0	0	0	0	2.97	0
			d_{3_}	0	0	0	0	0	-16.94	c_{6_}	0	0	0	0	0	5.8
246	Crystal Name: L-ornithine Hydrochloride Chemical Formula: C₅H₁₃ClN₂O₂ H-M Space Group: P2₁ HD View 3D View Crystal Details	2102846
			e_{1_}	0	0	0	-0.02	0	-0.01	c_{1_}	10.62	10.42	9.79	0	-0.95	0
			e_{2_}	-0.31	0.02	0.41	0	-0.41	0	c_{2_}	10.42	16.15	8.41	0	-2.06	0
			e_{3_}	0	0	0	-0.04	0	0.06	c_{3_}	9.79	8.41	26.35	0	1.4	0
			d_{1_}	0	0	0	-0.87	0	7.82	c_{4_}	0	0	0	2.79	0	-1.81
			d_{2_}	-143.06	25.35	73.27	0	-236.82	0	c_{5_}	-0.95	-2.06	1.4	0	2.51	0
			d_{3_}	0	0	0	-23.4	0	-11.63	c_{6_}	0	0	0	-1.81	0	-1.32
247	Crystal Name: urea Chemical Formula: CH₄N₂O H-M Space Group: P–4₂1m HD View 3D View Crystal Details	1566514
			e_{1_}	0	0	0	0.06	0	0	c_{1_}	13.57	12.74	11.83	0	0	0
			e_{2_}	0	0	0	0	0.06	0	c_{2_}	12.74	13.57	11.83	0	0	0
			e_{3_}	0	0	0	0	0	-0.03	c_{3_}	11.83	11.83	65.5	0	0	0
			d_{1_}	0	0	0	7.96	0	0	c_{4_}	0	0	0	8.09	0	0
			d_{2_}	0	0	0	0	7.96	0	c_{5_}	0	0	0	0	8.09	0
			d_{3_}	0	0	0	0	0	-2.01	c_{6_}	0	0	0	0	0	17.31
248	Crystal Name: Cyclohexane-1,2,3,4,5-pentol Chemical Formula: C₆H₁₂O₅ H-M Space Group: P2₁ HD View 3D View Crystal Details	2221752
			e_{1_}	0	0	0	0	0	0.12	c_{1_}	48.76	21.11	14.1	0	-2.21	0
			e_{2_}	0.11	0.21	-0.01	0	-0.03	0	c_{2_}	21.11	34.32	17.4	0	0.48	0
			e_{3_}	0	0	0	-0.03	0	-0.02	c_{3_}	14.1	17.4	40.31	0	-6.71	0
			d_{1_}	0	0	0	0.17	0	6.95	c_{4_}	0	0	0	18.54	0	-0.14
			d_{2_}	-0.56	8.96	-4.62	0	-4.15	0	c_{5_}	-2.21	0.48	-6.71	0	15.71	0
			d_{3_}	0	0	0	-1.76	0	-0.95	c_{6_}	0	0	0	-0.14	0	17.01
249	Crystal Name: beta-glycine-d5 Chemical Formula: C₂D₅NO₂ H-M Space Group: P2₁ HD View 3D View Crystal Details	1546930
			e_{1_}	0	0	0	-0.11	0	0.22	c_{1_}	66.88	13.2	23.03	0	-9.1	0
			e_{2_}	-0.01	-0.12	0.11	0	-0.07	0	c_{2_}	13.2	28.15	17.58	0	-3.18	0
			e_{3_}	0	0	0	0.02	0	-0.06	c_{3_}	23.03	17.58	80.81	0	-19.91	0
			d_{1_}	0	0	0	-18.32	0	44.36	c_{4_}	0	0	0	8.66	0	1.05
			d_{2_}	0.04	-5.96	2.12	0	-2.33	0	c_{5_}	-9.1	-3.18	-19.91	0	18.64	0
			d_{3_}	0	0	0	3.67	0	-11.22	c_{6_}	0	0	0	1.05	0	5.49
250	Crystal Name: (3-Acetoxy-6-(cyclohexyloxy)-5-nitro-3,6-dihydro-2H-pyran-2-yl)methyl acetate Chemical Formula: C₁₆H₂₃NO₈ H-M Space Group: P1 HD View 3D View Crystal Details	4028530
			e_{1_}	-0.01	-0.01	0.05	0.01	-0.02	-0.05	c_{1_}	16.55	11.52	7.8	0.78	0.03	1.41
			e_{2_}	-0.09	-0.05	-0.12	0.01	0.01	-0.06	c_{2_}	11.52	19.49	7.44	1.44	-0.36	3.76
			e_{3_}	0.07	-0.04	-0.01	-0.08	-0.02	0.02	c_{3_}	7.8	7.44	20.86	1.23	-2	1.33
			d_{1_}	-1.79	1.61	0.95	12.53	-14.67	-12.98	c_{4_}	0.78	1.44	1.23	2.39	1.78	-0.59
			d_{2_}	-4.3	3.51	-6.35	12.08	-10.42	-12.56	c_{5_}	0.03	-0.36	-2	1.78	3.83	-1.24
			d_{3_}	8.1	-4.87	2.35	-46.42	19.21	4.56	c_{6_}	1.41	3.76	1.33	-0.59	-1.24	5.12

Predicted Material Properties Repository and Database (CrystalDFT)

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