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}
126	Crystal Name: 1-oxo-2-(propan-2-yl)-2H-indazole Chemical Formula: C₁₀H₁₂N₂O H-M Space Group: P2₁ HD View 3D View Crystal Details	4128674
			e_{1_}	0	0	0	-0.03	0	0	c_{1_}	14.85	9.33	11.55	0	-0.12	0
			e_{2_}	-0.05	0.02	-0.01	0	0.04	0	c_{2_}	9.33	12.7	12.78	0	-1.01	0
			e_{3_}	0	0	0	-0.05	0	-0.01	c_{3_}	11.55	12.78	21.36	0	1.04	0
			d_{1_}	0	0	0	-7.09	0	-2.03	c_{4_}	0	0	0	4.54	0	-0.21
			d_{2_}	-8.22	12.66	-4.13	0	13.07	0	c_{5_}	-0.12	-1.01	1.04	0	4.37	0
			d_{3_}	0	0	0	-10.29	0	-3.78	c_{6_}	0	0	0	-0.21	0	2.64
127	Crystal Name: Ethine methanol cocrystal Chemical Formula: C₃H₆O H-M Space Group: P2₁2₁2₁ HD View 3D View Crystal Details	4503068
			e_{1_}	0	0	0	-0.01	0	0	c_{1_}	13.45	5.15	4.81	0	0	0
			e_{2_}	0	0	0	0	0.02	0	c_{2_}	5.15	13.09	3.49	0	0	0
			e_{3_}	0	0	0	0	0	0.01	c_{3_}	4.81	3.49	8.63	0	0	0
			d_{1_}	0	0	0	-3.84	0	0	c_{4_}	0	0	0	2.64	0	0
			d_{2_}	0	0	0	0	4.52	0	c_{5_}	0	0	0	0	3.49	0
			d_{3_}	0	0	0	0	0	5.21	c_{6_}	0	0	0	0	0	2.82
128	Crystal Name: Theoretical Structure* Chemical Formula: NA* H-M Space Group: P2₁ HD View 3D View Crystal Details	7200047
			e_{1_}	0	0	0	0.02	0	0.05	c_{1_}	13.41	12.71	10	0	-1.69	0
			e_{2_}	-0.01	0.14	0.06	0	-0.08	0	c_{2_}	12.71	25.01	15.09	0	-0.86	0
			e_{3_}	0	0	0	0.08	0	0.03	c_{3_}	10	15.09	49.97	0	6.3	0
			d_{1_}	0	0	0	2	0	6.31	c_{4_}	0	0	0	6.66	0	0.31
			d_{2_}	-24.27	10.29	9.46	0	-52.3	0	c_{5_}	-1.69	-0.86	6.3	0	3.29	0
			d_{3_}	0	0	0	11.24	0	3.69	c_{6_}	0	0	0	0.31	0	7.99
129	Crystal Name: tert-Butyl N-((1S)-2-hydroxy-1-{N-[(1E)-2-hydroxy-4-methoxybenzylidene]hydrazinecarbonyl}ethyl)carbamate Chemical Formula: C₁₆H₂₃N₃O₆ H-M Space Group: P1 HD View 3D View Crystal Details	2231121
			e_{1_}	-0.04	0.03	-0.01	-0.02	0.01	-0.03	c_{1_}	26.77	12.23	14	-0.06	4.95	-1.52
			e_{2_}	-0.07	-0.1	-0.01	0.04	-0.01	0.05	c_{2_}	12.23	16.94	9.38	-0.56	0.85	0.01
			e_{3_}	0.02	-0.06	0.01	0	-0.02	0.01	c_{3_}	14	9.38	20.2	0.3	4.66	0.64
			d_{1_}	-5.76	4.79	1.3	-5.48	2.93	-15.19	c_{4_}	-0.06	-0.56	0.3	4.58	0.45	-0.09
			d_{2_}	1.19	-7.58	1.77	8.54	-1.86	18.46	c_{5_}	4.95	0.85	4.66	0.45	8.85	-0.52
			d_{3_}	4.3	-7.73	2.32	0.53	-5.51	2.73	c_{6_}	-1.52	0.01	0.64	-0.09	-0.52	2.77
130	Crystal Name: 2,4,6-tricyano-1,3,5-triazine Chemical Formula: C₆N₆ H-M Space Group: P2₁ HD View 3D View Crystal Details	7232398
			e_{1_}	0	0	0	-0.03	0	-0.01	c_{1_}	9.59	7.49	8.71	0	0.46	0
			e_{2_}	0.03	0.03	0	0	-0.02	0	c_{2_}	7.49	13.08	9.47	0	0.94	0
			e_{3_}	0	0	0	0.01	0	0	c_{3_}	8.71	9.47	13.34	0	0.01	0
			d_{1_}	0	0	0	-5.38	0	-0.39	c_{4_}	0	0	0	5.09	0	0.95
			d_{2_}	7.6	4.27	-7.89	0	-5.64	0	c_{5_}	0.46	0.94	0.01	0	4.19	0
			d_{3_}	0.01	0	0	1.74	0	0.7	c_{6_}	0	0	0	0.95	0	4.11
131	Crystal Name: 1-H-Tetrazole, 1-(Phenylmethyl) Chemical Formula: C₈H₈N₄ H-M Space Group: P2₁ HD View 3D View Crystal Details	7208789
			e_{1_}	0	0	0	-0.08	0	0.1	c_{1_}	13.23	12	8.64	0	-0.56	0
			e_{2_}	0.01	0.14	0.01	0	0	0	c_{2_}	12	21.88	7.09	0	-2.19	0
			e_{3_}	0	0	0	0.04	0	-0.04	c_{3_}	8.64	7.09	23.49	0	1.59	0
			d_{1_}	0	0	0	-29.03	0	8.56	c_{4_}	0	0	0	2.43	0	-1.63
			d_{2_}	-9.93	12.4	-0.19	0	6.03	0	c_{5_}	-0.56	-2.19	1.59	0	2.86	0
			d_{3_}	0	0	0	12.75	0	-4.17	c_{6_}	0	0	0	-1.63	0	5.78
132	Crystal Name: Guanidinium nitrate Chemical Formula: CH₆N₄O₃ H-M Space Group: Pc HD View 3D View Crystal Details	7105954
			e_{1_}	-0.05	-0.03	0.04	0	-0.01	0	c_{1_}	32.74	20.38	22.6	0	-13.65	0
			e_{2_}	0	0	0	0.1	0	-0.04	c_{2_}	20.38	21.51	16.3	0	-6.99	0
			e_{3_}	0.06	0.09	-0.02	0	0.02	0	c_{3_}	22.6	16.3	21.58	0	-10.7	0
			d_{1_}	-9.71	-2.74	13.75	0	-0.95	0	c_{4_}	0	0	0	5.94	0	1.79
			d_{2_}	0	0	0	18.57	0	-6.26	c_{5_}	-13.65	-6.99	-10.7	0	13.65	0
			d_{3_}	6.06	9.13	-13.23	0	2.19	0	c_{6_}	0	0	0	1.79	0	12.29
133	Crystal Name: (1S,2R,6R,8R)-4,4-Dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-ol Chemical Formula: C₁₀H₁₆O₅ H-M Space Group: P1 HD View 3D View Crystal Details	4028709
			e_{1_}	-0.02	0.01	-0.02	0.02	0.02	-0.03	c_{1_}	21.7	5.82	9.64	-3.49	-1.93	0.85
			e_{2_}	0	-0.01	-0.05	-0.01	-0.01	0.01	c_{2_}	5.82	20.37	11.94	2.89	-3.11	0.49
			e_{3_}	0.01	-0.01	0.04	-0.04	-0.02	-0.01	c_{3_}	9.64	11.94	21.25	3.41	-1.11	1.22
			d_{1_}	-1.27	1.56	-0.04	-2.15	0.33	-10.63	c_{4_}	-3.49	2.89	3.41	9.54	0.37	-2.68
			d_{2_}	2.29	1.33	-5.05	3.13	1.09	7.81	c_{5_}	-1.93	-3.11	-1.11	0.37	6.71	-1.63
			d_{3_}	-4.58	-2.79	8.05	-12.54	-7.67	-16.32	c_{6_}	0.85	0.49	1.22	-2.68	-1.63	3.59
134	Crystal Name: Theoretical Structure* Chemical Formula: NA* H-M Space Group: P2₁ HD View 3D View Crystal Details	7200100
			e_{1_}	0	0	0	-0.05	0	0.04	c_{1_}	19.83	11.97	10.03	0	2.9	0
			e_{2_}	0.02	0.12	0.05	0	-0.02	0	c_{2_}	11.97	19.91	9.51	0	-0.9	0
			e_{3_}	0	0	0	0	0	0	c_{3_}	10.03	9.51	17.71	0	0.29	0
			d_{1_}	0	0	0	-12.22	0	16.23	c_{4_}	0	0	0	6.16	0	1.82
			d_{2_}	-4.51	8.13	1.23	0	-0.68	0	c_{5_}	2.9	-0.9	0.29	0	6.47	0
			d_{3_}	0	0	0	0.86	0	-0.72	c_{6_}	0	0	0	1.82	0	3.75
135	Crystal Name: urea Chemical Formula: CH₄N₂O H-M Space Group: P2₁2₁2₁ HD View 3D View Crystal Details	1544224
			e_{1_}	0	0	0	0.18	0	0	c_{1_}	21.5	12.67	5.28	0	0	0
			e_{2_}	0	0	0	0	-0.03	0	c_{2_}	12.67	36.78	24.53	0	0	0
			e_{3_}	0	0	0	0	0	-0.11	c_{3_}	5.28	24.53	34.35	0	0	0
			d_{1_}	0	0	0	18.39	0	0	c_{4_}	0	0	0	9.61	0	0
			d_{2_}	0	0	0	0	-6.62	0	c_{5_}	0	0	0	0	4.74	0
			d_{3_}	0	0	0	0	0	-19.44	c_{6_}	0	0	0	0	0	5.64
136	Crystal Name: C6 H14 N2 Chemical Formula: (⁺^-)^-trans^-₁,₂^-Diaminocyclohexane H-M Space Group: P2₁2₁2 HD View 3D View Crystal Details	7206642
			e_{1_}	0	0	0	-0.03	0	0	c_{1_}	20.85	8.45	10.57	0	0	0
			e_{2_}	0	0	0	0	0.02	0	c_{2_}	8.45	29.47	2.09	0	0	0
			e_{3_}	0	0	0	0	0	-0.04	c_{3_}	10.57	2.09	27.33	0	0	0
			d_{1_}	0	0	0	-5.82	0	0	c_{4_}	0	0	0	4.87	0	0
			d_{2_}	0	0	0	0	2.76	0	c_{5_}	0	0	0	0	7.37	0
			d_{3_}	0	0	0	0	0	-3.7	c_{6_}	0	0	0	0	0	11.39
137	Crystal Name: Guanidinium nitrate Chemical Formula: CH₆N₄O₃ H-M Space Group: Pc HD View 3D View Crystal Details	7105955
			e_{1_}	-0.04	-0.02	0.05	0	-0.02	0	c_{1_}	33.89	20.65	22.04	0	-13.85	0
			e_{2_}	0	0	0	0.11	0	-0.05	c_{2_}	20.65	21.31	15.69	0	-6.81	0
			e_{3_}	0.04	0.08	-0.02	0	0.02	0	c_{3_}	22.04	15.69	21.28	0	-10.03	0
			d_{1_}	-8.59	-2.21	11.54	0	-2.7	0	c_{4_}	0	0	0	6.56	0	1.55
			d_{2_}	0	0	0	18.14	0	-5.97	c_{5_}	-13.85	-6.81	-10.03	0	13.67	0
			d_{3_}	3.46	7.82	-9.33	0	2.09	0	c_{6_}	0	0	0	1.55	0	13.04
138	Crystal Name: 3-hydroxyphthalide Chemical Formula: C₈H₆O₃ H-M Space Group: P2₁ HD View 3D View Crystal Details	2009254
			e_{1_}	0	0	0	0.04	0	0	c_{1_}	20.29	7.81	8.46	0	0.99	0
			e_{2_}	0.01	-0.14	0.01	0	0.01	0	c_{2_}	7.81	25.83	11.9	0	-0.87	0
			e_{3_}	0	0	0	-0.17	0	-0.03	c_{3_}	8.46	11.9	31.8	0	4.9	0
			d_{1_}	0	0	0	2.42	0	-0.57	c_{4_}	0	0	0	15.74	0	2.52
			d_{2_}	2.19	-7.58	2.79	0	-2.41	0	c_{5_}	0.99	-0.87	4.9	0	3.62	0
			d_{3_}	0	0	0	-10.42	0	-0.49	c_{6_}	0	0	0	2.52	0	4.51
139	Crystal Name: L-histidine Chemical Formula: C₆H₉N₃O₂ H-M Space Group: P2₁ HD View 3D View Crystal Details	2108877
			e_{1_}	0	0	0	0.02	0	-0.13	c_{1_}	37.12	12.3	9.27	0	0.08	0
			e_{2_}	0.05	0.05	-0.03	0	-0.04	0	c_{2_}	12.3	20.28	8.09	0	1.44	0
			e_{3_}	0	0	0	0	0	-0.01	c_{3_}	9.27	8.09	98.62	0	-12.54	0
			d_{1_}	0	0	0	4.33	0	-14.42	c_{4_}	0	0	0	5.04	0	0.16
			d_{2_}	0.4	4.98	-3.13	0	-18.49	0	c_{5_}	0.08	1.44	-12.54	0	4.46	0
			d_{3_}	0	0	0	1	0	-0.65	c_{6_}	0	0	0	0.16	0	8.82
140	Crystal Name: But-2-ynoic acid Chemical Formula: C₄H₄O₂ H-M Space Group: P2₁ HD View 3D View Crystal Details	7054720
			e_{1_}	0	0	0	-0.06	0	0.06	c_{1_}	17.03	5.05	5.57	0	-1.37	0
			e_{2_}	-0.03	-0.01	0.01	0	-0.02	0	c_{2_}	5.05	23.71	10.66	0	-3.41	0
			e_{3_}	0	0	0	0.06	0	-0.06	c_{3_}	5.57	10.66	15.47	0	-1.19	0
			d_{1_}	0	0	0	12.06	0	31.37	c_{4_}	0	0	0	11.8	0	-6.59
			d_{2_}	-2.31	-1.77	2.43	0	-5.26	0	c_{5_}	-1.37	-3.41	-1.19	0	4.6	0
			d_{3_}	0	0	0	-16.08	0	-37.81	c_{6_}	0	0	0	-6.59	0	4.5
141	Crystal Name: N-Isopropylbenzamide Chemical Formula: C₁₀H₁₃NO H-M Space Group: P2₁ HD View 3D View Crystal Details	2218417
			e_{1_}	0	0	0	-0.03	0	-0.02	c_{1_}	17.03	6.11	8.4	0	-0.19	0
			e_{2_}	-0.08	-0.01	-0.03	0	-0.03	0	c_{2_}	6.11	10.8	9.14	0	-0.08	0
			e_{3_}	0	0	0	-0.03	0	-0.03	c_{3_}	8.4	9.14	13.1	0	-1.17	0
			d_{1_}	0	0	0	-3.45	0	-4.72	c_{4_}	0	0	0	7.76	0	-0.26
			d_{2_}	-4.67	6.14	-5.06	0	-15.8	0	c_{5_}	-0.19	-0.08	-1.17	0	2.39	0
			d_{3_}	0	0	0	-4.5	0	-6.63	c_{6_}	0	0	0	-0.26	0	4.17
142	Crystal Name: 1H-Imidazole-4-carbonitrile Chemical Formula: C₄H₃N₃ H-M Space Group: Pc HD View 3D View Crystal Details	2205937
			e_{1_}	-0.11	-0.07	0.06	0	-0.11	0	c_{1_}	19.29	7.03	10.75	0	0.28	0
			e_{2_}	0	0	0	-0.01	0	-0.12	c_{2_}	7.03	21.04	5.43	0	-1	0
			e_{3_}	-0.03	0.04	-0.71	0	0.02	0	c_{3_}	10.75	5.43	60.8	0	-4.37	0
			d_{1_}	-5.34	-2.58	1.29	0	-12.98	0	c_{4_}	0	0	0	1.58	0	-0.29
			d_{2_}	0	0	0	-10.78	0	-34.24	c_{5_}	0.28	-1	-4.37	0	8.15	0
			d_{3_}	4.32	3.6	-13.12	0	-4.23	0	c_{6_}	0	0	0	-0.29	0	3.72
143	Crystal Name: NA Chemical Formula: C₂₀H₂₄O₅ H-M Space Group: P2₁ HD View 3D View Crystal Details	2000719
			e_{1_}	0	0	0	0.04	0	-0.02	c_{1_}	0.72	1.19	0.84	0	0.5	0
			e_{2_}	-0.09	-0.05	-0.07	0	-0.03	0	c_{2_}	1.19	1.89	-0.59	0	-2.1	0
			e_{3_}	0	0	0	0	0	0	c_{3_}	0.84	-0.59	-9.45	0	0.81	0
			d_{1_}	0	0	0	-17.23	0	-4.43	c_{4_}	0	0	0	-2.56	0	0.99
			d_{2_}	-69.61	-16.9	-0.32	0	-29.49	0	c_{5_}	0.5	-2.1	0.81	0	1.11	0
			d_{3_}	0	0	0	4.87	0	14.27	c_{6_}	0	0	0	0.99	0	-0.09
144	Crystal Name: 1-(2-(3-Benzylureido)-3-phenylpropyl)-3-methylurea Chemical Formula: C₁₉H₂₄N₄O₂ H-M Space Group: P1 HD View 3D View Crystal Details	7150888
			e_{1_}	0.02	0	-0.01	0	0.02	-0.01	c_{1_}	34.33	7.61	8.88	-0.27	-1.96	1.04
			e_{2_}	0.01	0.01	0.03	0.03	-0.01	0.01	c_{2_}	7.61	18.45	8.11	2.15	-1.69	1.24
			e_{3_}	-0.02	0	-0.01	0.02	-0.02	0	c_{3_}	8.88	8.11	22.24	-2.05	-2.87	0.08
			d_{1_}	0.81	0.39	-0.92	-0.9	1.82	-3.26	c_{4_}	-0.27	2.15	-2.05	4.52	0.98	-0.92
			d_{2_}	-0.14	-2.26	2.88	10.44	-0.49	8.94	c_{5_}	-1.96	-1.69	-2.87	0.98	5.47	-1.81
			d_{3_}	-0.7	-0.86	0	6.54	-6.86	-3.15	c_{6_}	1.04	1.24	0.08	-0.92	-1.81	1.9
145	Crystal Name: 5-((5-Nitro-2H-tetrazol-2-yl)methyl)-1H-tetrazole monohydrate Chemical Formula: C₃H₅N₉O₃ H-M Space Group: P2₁ HD View 3D View Crystal Details	7215634
			e_{1_}	0	0	0	0.03	0	-0.05	c_{1_}	31.9	11.26	9.74	0	-5.02	0
			e_{2_}	-0.07	0.65	-0.02	0	0.07	0	c_{2_}	11.26	59.18	7.25	0	-1.98	0
			e_{3_}	0	0	0	0.01	0	0.01	c_{3_}	9.74	7.25	29.89	0	-0.82	0
			d_{1_}	0	0	0	6.7	0	-5.55	c_{4_}	0	0	0	3.92	0	-0.65
			d_{2_}	-4.34	12.48	-2	0	11.47	0	c_{5_}	-5.02	-1.98	-0.82	0	5.93	0
			d_{3_}	0	0	0	2.41	0	1.03	c_{6_}	0	0	0	-0.65	0	7.57
146	Crystal Name: Formaldehyde Chemical Formula: CH₂O H-M Space Group: P–4₂1c HD View 3D View Crystal Details	7206161
			e_{1_}	0	0	0	0.01	0	0	c_{1_}	11.71	8.42	7.08	0	0	0
			e_{2_}	0	0	0	0	0.01	0	c_{2_}	8.42	11.71	7.08	0	0	0
			e_{3_}	0	0	0	0	0	0	c_{3_}	7.08	7.08	25.17	0	0	0
			d_{1_}	0	0	0	1.37	0	0	c_{4_}	0	0	0	7.44	0	0
			d_{2_}	0	0	0	0	1.37	0	c_{5_}	0	0	0	0	7.44	0
			d_{3_}	0	0	0	0	0	0.15	c_{6_}	0	0	0	0	0	12.83
147	Crystal Name: 3-Hydroxy-3,4,6-trimethyldihydro-2H-pyran-2,5(6H)-dione Chemical Formula: C₈H₁₂O₄ H-M Space Group: P2₁ HD View 3D View Crystal Details	1513394
			e_{1_}	0	0	0	0.01	0	-0.01	c_{1_}	27.21	6.15	7.74	0	-2.42	0
			e_{2_}	0	-0.1	0.03	0	0.01	0	c_{2_}	6.15	12.68	11.99	0	2.16	0
			e_{3_}	0	0	0	-0.09	0	-0.01	c_{3_}	7.74	11.99	23.92	0	5.83	0
			d_{1_}	0	0	0	2.43	0	-3.89	c_{4_}	0	0	0	7.51	0	2.05
			d_{2_}	1.26	-18	10.1	0	-1.21	0	c_{5_}	-2.42	2.16	5.83	0	8.14	0
			d_{3_}	0	0	0	-13.68	0	7.08	c_{6_}	0	0	0	2.05	0	2.99
148	Crystal Name: Urea Chemical Formula: CO(NH₂)₂ H-M Space Group: P–4₂1m HD View 3D View Crystal Details	1008787
			e_{1_}	0	0	0	0.06	0	0	c_{1_}	14.39	13.47	12.44	0	0	0
			e_{2_}	0	0	0	0	0.06	0	c_{2_}	13.47	14.39	12.44	0	0	0
			e_{3_}	0	0	0	0	0	-0.04	c_{3_}	12.44	12.44	68.39	0	0	0
			d_{1_}	0	0	0	7.86	0	0	c_{4_}	0	0	0	8.14	0	0
			d_{2_}	0	0	0	0	7.86	0	c_{5_}	0	0	0	0	8.14	0
			d_{3_}	0	0	0	0	0	-1.98	c_{6_}	0	0	0	0	0	17.86
149	Crystal Name: Theoretical Structure* Chemical Formula: NA* H-M Space Group: P2₁ HD View 3D View Crystal Details	7200114
			e_{1_}	0	0	0	0.02	0	-0.02	c_{1_}	19.1	12.09	14.23	0	3.58	0
			e_{2_}	0.03	-0.18	-0.01	0	0.02	0	c_{2_}	12.09	19.34	9.89	0	2.5	0
			e_{3_}	0	0	0	-0.13	0	0.01	c_{3_}	14.23	9.89	19.16	0	3.66	0
			d_{1_}	0	0	0	1.69	0	-1.6	c_{4_}	0	0	0	9.19	0	-2.06
			d_{2_}	12.74	-16.59	-1.94	0	3.11	0	c_{5_}	3.58	2.5	3.66	0	5.86	0
			d_{3_}	0	0	0	-15.02	0	-2.21	c_{6_}	0	0	0	-2.06	0	7.25
150	Crystal Name: 1,3,5-triazine-2,4,6-tricarbonitrile Chemical Formula: C₆N₆ H-M Space Group: P2₁ HD View 3D View Crystal Details	8101440
			e_{1_}	0	0	0	-0.03	0	0.05	c_{1_}	-5.42	4.24	-8.1	0	-2.99	0
			e_{2_}	-0.28	0.08	-0.31	0	-0.17	0	c_{2_}	4.24	7.38	4.88	0	-0.42	0
			e_{3_}	0	0	0	-0.01	0	-0.03	c_{3_}	-8.1	4.88	-18.04	0	-4.58	0
			d_{1_}	-0.03	0.1	-0.05	2.83	0.47	-166.41	c_{4_}	0	0	0	2.06	0	0.23
			d_{2_}	13.36	34.42	-30.17	0	199.63	0	c_{5_}	-2.99	-0.42	-4.58	0	-1.29	0
			d_{3_}	-0.01	-0.01	0.01	-18.29	-0.05	99.87	c_{6_}	0	0	0	0.23	0	-0.31

Predicted Material Properties Repository and Database (CrystalDFT)

Welcome to the CrystalDFT Database!