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}
176	Crystal Name: Graphite 2H Chemical Formula: C H-M Space Group: P6₃mc HD View 3D View Crystal Details	1011060
			e_{1_}	0	0	0	0	0	0	c_{1_}	1143.94	152.6	0.97	0	0	-0.32
			e_{2_}	0	0	0	0	0	0	c_{2_}	152.6	1143.68	1.12	0	0	0.09
			e_{3_}	0	0	0	0	0	0	c_{3_}	0.97	1.12	-14.73	0	0	0.13
			d_{1_}	0	0	0	0	0	0	c_{4_}	0	0	0	-4.43	-5.18	0
			d_{2_}	0	0	0	0	0	0	c_{5_}	0	0	0	-5.18	1.54	0
			d_{3_}	0	0	0.03	0	0	0	c_{6_}	-0.32	0.09	0.13	0	0	495.85
177	Crystal Name: 2-Hydroxyethyl 4-hydroxybenzoate Chemical Formula: C₉H₁₀O₄ H-M Space Group: P1 HD View 3D View Crystal Details	2229064
			e_{1_}	0.05	0.04	0.11	0.01	0.07	0.02	c_{1_}	19.8	13.74	25.05	-0.06	9.58	-0.86
			e_{2_}	0.02	0.06	0.02	0.04	0.02	0.02	c_{2_}	13.74	28.55	15.31	-0.81	2.82	-2.11
			e_{3_}	0.08	0.02	0.2	0.01	0.13	0.04	c_{3_}	25.05	15.31	46.23	-1.1	24.11	-0.46
			d_{1_}	0.2	0.82	0.74	-1.26	2.57	5.08	c_{4_}	-0.06	-0.81	-1.1	6.72	-0.42	3.6
			d_{2_}	0.58	3.35	-2.8	5.21	3.81	1.54	c_{5_}	9.58	2.82	24.11	-0.42	19.96	-0.54
			d_{3_}	-0.39	-0.63	3.21	-3.8	2.9	10.14	c_{6_}	-0.86	-2.11	-0.46	3.6	-0.54	5.11
178	Crystal Name: 1-Acetylpyrrolidine-2-carboxylic acid monohydrate Chemical Formula: C₇H₁₃NO₄ H-M Space Group: P2₁ HD View 3D View Crystal Details	2019244
			e_{1_}	0	0	0	0.03	0	-0.04	c_{1_}	23.05	12.52	11.21	0	-4.81	0
			e_{2_}	0.02	-0.04	0.04	0	0.02	0	c_{2_}	12.52	28.4	14.11	0	0.77	0
			e_{3_}	0	0	0	0.02	0	0.01	c_{3_}	11.21	14.11	20.07	0	-0.22	0
			d_{1_}	0	0	0	3.19	0	-5.28	c_{4_}	0	0	0	8.19	0	-0.69
			d_{2_}	2.39	-4.31	3.6	0	3.99	0	c_{5_}	-4.81	0.77	-0.22	0	9.95	0
			d_{3_}	0	0	0	3.06	0	2.32	c_{6_}	0	0	0	-0.69	0	7.06
179	Crystal Name: 5-Amino-2-methylphenol Chemical Formula: C₇H₉NO H-M Space Group: Pc HD View 3D View Crystal Details	4111839
			e_{1_}	0.01	-0.02	-0.03	0	0.02	0	c_{1_}	17.92	9.25	11.98	0	-2.83	0
			e_{2_}	0	0	0	0	0	0	c_{2_}	9.25	10.91	6.67	0	0.13	0
			e_{3_}	0.02	-0.01	0.2	0	-0.02	0	c_{3_}	11.98	6.67	35.84	0	-10.39	0
			d_{1_}	4.13	-4.88	-0.65	0	2.71	0	c_{4_}	0	0	0	7.47	0	1.8
			d_{2_}	0	0	0	-0.25	0	-0.04	c_{5_}	-2.83	0.13	-10.39	0	8.56	0
			d_{3_}	-0.08	-6.78	9.46	0	8.93	0	c_{6_}	0	0	0	1.8	0	10.03
180	Crystal Name: 6-Methyl-4H-pyrido[1,2-a]pyrimidin-4-one Chemical Formula: C₉H₈N₂O H-M Space Group: P2₁ HD View 3D View Crystal Details	4025991
			e_{1_}	0	0	0	0.01	0	-0.03	c_{1_}	18.25	9.14	14.95	0	-5.04	0
			e_{2_}	0	-0.06	-0.06	0	0.01	0	c_{2_}	9.14	31.38	15.76	0	-5.08	0
			e_{3_}	0	0	0	0.05	0	-0.06	c_{3_}	14.95	15.76	24.07	0	-6.22	0
			d_{1_}	0	0	0	-12.83	0	-29.78	c_{4_}	0	0	0	6.78	0	-3.4
			d_{2_}	4.58	-1.05	-4.63	0	0.03	0	c_{5_}	-5.04	-5.08	-6.22	0	6.44	0
			d_{3_}	0	0	0	-17.69	0	-49.8	c_{6_}	0	0	0	-3.4	0	2.34
181	Crystal Name: L-(+)-Histidine Chemical Formula: C₆H₉N₃O₂ H-M Space Group: P2₁ HD View 3D View Crystal Details	5000009
			e_{1_}	0	0	0	0.02	0	-0.12	c_{1_}	35.23	12.44	8.93	0	0.13	0
			e_{2_}	0.05	0.05	-0.03	0	-0.04	0	c_{2_}	12.44	21.53	8.07	0	1.81	0
			e_{3_}	0	0	0	0.01	0	-0.01	c_{3_}	8.93	8.07	93.28	0	-11.01	0
			d_{1_}	0	0	0	4.55	0	-14.94	c_{4_}	0	0	0	4.68	0	0
			d_{2_}	0.37	5.1	-3.17	0	-20.28	0	c_{5_}	0.13	1.81	-11.01	0	4.21	0
			d_{3_}	0	0	0	1.56	0	-0.89	c_{6_}	0	0	0	0	0	8.17
182	Crystal Name: a-phase of solid methanol Chemical Formula: CD₄O H-M Space Group: P2₁2₁2₁ HD View 3D View Crystal Details	5910013
			e_{1_}	0	0	0	-0.03	0	0	c_{1_}	17.48	6.49	6.85	0	0	0
			e_{2_}	0	0	0	0	-0.02	0	c_{2_}	6.49	24.14	10.52	0	0	0
			e_{3_}	0	0	0	0	0	-0.02	c_{3_}	6.85	10.52	14.57	0	0	0
			d_{1_}	0	0	0	-3.96	0	0	c_{4_}	0	0	0	8.64	0	0
			d_{2_}	0	0	0	0	-3.63	0	c_{5_}	0	0	0	0	6.87	0
			d_{3_}	0	0	0	0	0	-2.11	c_{6_}	0	0	0	0	0	7.26
183	Crystal Name: 4,4-dicyanobiphenyl Chemical Formula: C₁₄H₈N₂ H-M Space Group: P2₁ HD View 3D View Crystal Details	2202873
			e_{1_}	0	0	0	0.02	0	0.03	c_{1_}	24	7.39	8.26	0	0.33	0
			e_{2_}	-0.01	-0.05	0	0	-0.01	0	c_{2_}	7.39	34.48	15.65	0	3.21	0
			e_{3_}	0	0	0	-0.01	0	-0.02	c_{3_}	8.26	15.65	19.21	0	-0.06	0
			d_{1_}	0	0	0	67.38	0	-80.72	c_{4_}	0	0	0	1.24	0	0.8
			d_{2_}	-0.29	-2.72	2.22	0	4.79	0	c_{5_}	0.33	3.21	-0.06	0	0.13	0
			d_{3_}	0	0	0	-55.99	0	71.89	c_{6_}	0	0	0	0.8	0	0.31
184	Crystal Name: 4-Methylbenzylammonium 4-Methylbenzylcarbamate Chemical Formula: C₁₇H₂₂N₂O₂ H-M Space Group: P1 HD View 3D View Crystal Details	2004810
			e_{1_}	-0.08	0	0.02	0	0.01	-0.03	c_{1_}	30.44	14.34	11.99	-0.9	-0.89	-1.31
			e_{2_}	-0.05	-0.03	0	0.02	0	-0.03	c_{2_}	14.34	23.58	11.58	-1.68	1.14	-0.54
			e_{3_}	0	-0.01	0	0	0	0.01	c_{3_}	11.99	11.58	19.14	-0.42	0.83	1.12
			d_{1_}	-4.9	0.86	3.93	-0.68	-1.31	-4.83	c_{4_}	-0.9	-1.68	-0.42	3.34	2.85	-0.16
			d_{2_}	-2.91	0.17	2.42	9.86	-6.12	-6.86	c_{5_}	-0.89	1.14	0.83	2.85	8.09	-3.03
			d_{3_}	0.38	-0.95	0.35	0.04	0.49	1.61	c_{6_}	-1.31	-0.54	1.12	-0.16	-3.03	8.33
185	Crystal Name: (rac)-2-hydroxy-3-phenylpropionic acid Chemical Formula: C₉H₁₀O₃ H-M Space Group: P2₁ HD View 3D View Crystal Details	7246743
			e_{1_}	0	0	0	-0.02	0	0.02	c_{1_}	13.85	7.09	6.5	0	3.45	0
			e_{2_}	0.02	0.14	-0.03	0	0	0	c_{2_}	7.09	43.68	7.51	0	-1.7	0
			e_{3_}	0	0	0	-0.03	0	0.01	c_{3_}	6.5	7.51	16.35	0	-2.16	0
			d_{1_}	0	0	0	-3.21	0	9.19	c_{4_}	0	0	0	2.9	0	-0.63
			d_{2_}	3.3	3.53	-5.44	0	-4.15	0	c_{5_}	3.45	-1.7	-2.16	0	5.01	0
			d_{3_}	0	0	0	-9.21	0	0.53	c_{6_}	0	0	0	-0.63	0	1.9
186	Crystal Name: Pyridine-N-oxide Chemical Formula: C₅H₅NO H-M Space Group: P4₁2₁2 HD View 3D View Crystal Details	2105868
			e_{1_}	0	0	0	0	0	0	c_{1_}	20.42	13.48	15.55	0	0	0
			e_{2_}	0	0	0	0	0	0	c_{2_}	13.48	20.42	15.55	0	0	0
			e_{3_}	0	0	0	0	0	0	c_{3_}	15.55	15.55	18.01	0	0	0
			d_{1_}	0	0	0	-0.6	0	0	c_{4_}	0	0	0	7.54	0	0
			d_{2_}	0	0	0	0	0.6	0	c_{5_}	0	0	0	0	7.54	0
			d_{3_}	0	0	0	0	0	0	c_{6_}	0	0	0	0	0	5.57
187	Crystal Name: Urea Chemical Formula: CO(NH₂)₂ H-M Space Group: P–4₂1m HD View 3D View Crystal Details	1008785
			e_{1_}	0	0	0	0.09	0	0	c_{1_}	14.3	14.62	12.23	0	0	0
			e_{2_}	0	0	0	0	0.09	0	c_{2_}	14.62	14.3	12.23	0	0	0
			e_{3_}	0	0	0	0	0	-0.03	c_{3_}	12.23	12.23	77.45	0	0	0
			d_{1_}	0	0	0	10.86	0	0	c_{4_}	0	0	0	8.11	0	0
			d_{2_}	0	0	0	0	10.86	0	c_{5_}	0	0	0	0	8.11	0
			d_{3_}	0	0	0	0	0	-1.4	c_{6_}	0	0	0	0	0	19.01
188	Crystal Name: 2,4,6-tricyano-1,3,5-triazine Chemical Formula: C₆N₆ H-M Space Group: P2₁2₁2₁ HD View 3D View Crystal Details	7232403
			e_{1_}	0	0	0	0.03	0	0	c_{1_}	14.31	10.71	11.56	0	0	0
			e_{2_}	0	0	0	0	-0.01	0	c_{2_}	10.71	14.14	9.99	0	0	0
			e_{3_}	0	0	0	0	0	0.03	c_{3_}	11.56	9.99	14.75	0	0	0
			d_{1_}	0	0	0	24.08	0	0	c_{4_}	0	0	0	1.09	0	0
			d_{2_}	0	0	0	0	-1.53	0	c_{5_}	0	0	0	0	6.62	0
			d_{3_}	0	0	0	0	0	5.15	c_{6_}	0	0	0	0	0	5.93
189	Crystal Name: Lonsdaleite Chemical Formula: C H-M Space Group: P6₃mc HD View 3D View Crystal Details	1200019
			e_{1_}	0	0	0	0	0	0	c_{1_}	1265.9	125.19	-11.14	0	0	-0.15
			e_{2_}	0	0	0	0	0	0	c_{2_}	125.19	1265.79	-11.12	0	0	0.05
			e_{3_}	0	0	0	0	0	0	c_{3_}	-11.14	-11.12	1354.98	0	0	0.02
			d_{1_}	0	0	0	0	0	0	c_{4_}	0	0	0	402.09	-5.48	0
			d_{2_}	0	0	0	0	0	0	c_{5_}	0	0	0	-5.48	408.42	0
			d_{3_}	0	0	0	0	0	0	c_{6_}	-0.15	0.05	0.02	0	0	570.44
190	Crystal Name: Boc-betaPro-OH Chemical Formula: C₁₁H₁₉NO₄ H-M Space Group: P1 HD View 3D View Crystal Details	7150420
			e_{1_}	-0.08	-0.06	-0.01	0.03	0.01	-0.06	c_{1_}	20.49	14.71	6.04	1.35	-0.89	9.1
			e_{2_}	-0.08	0.02	-0.06	-0.06	-0.01	-0.07	c_{2_}	14.71	16.23	8.29	2.12	1	9.59
			e_{3_}	-0.01	0.09	-0.04	-0.05	-0.03	0.02	c_{3_}	6.04	8.29	15.93	0.02	-2.36	2.4
			d_{1_}	-1.18	-4.18	2.2	9.19	1.15	-1.77	c_{4_}	1.35	2.12	0.02	4.78	1.42	0.88
			d_{2_}	-26.34	59.1	-25.13	-14.59	-35.39	-29.1	c_{5_}	-0.89	1	-2.36	1.42	4.54	-1.13
			d_{3_}	-29.54	66.29	-28.39	-14.16	-43.9	-25.47	c_{6_}	9.1	9.59	2.4	0.88	-1.13	12.38
191	Crystal Name: But-2-ynoic acid Chemical Formula: C₄H₄O₂ H-M Space Group: P2₁ HD View 3D View Crystal Details	7054719
			e_{1_}	0	0	0	-0.08	0	0.07	c_{1_}	18.24	5.37	6.17	0	-1.23	0
			e_{2_}	-0.03	0	0	0	-0.02	0	c_{2_}	5.37	24.28	12.06	0	-3.89	0
			e_{3_}	0	0	0	0.05	0	-0.06	c_{3_}	6.17	12.06	16.93	0	-1.24	0
			d_{1_}	0	0	0	10.18	0	29.37	c_{4_}	0	0	0	12.71	0	-7.01
			d_{2_}	-1.79	-0.97	1.03	0	-4.95	0	c_{5_}	-1.23	-3.89	-1.24	0	5.07	0
			d_{3_}	0	0	0	-15.45	0	-35.72	c_{6_}	0	0	0	-7.01	0	4.77
192	Crystal Name: 5-Nitrofuran-2-aldoxime Chemical Formula: C₅H₄N₂O₄ H-M Space Group: P2₁ HD View 3D View Crystal Details	2003630
			e_{1_}	0	0	0	-0.03	0	-0.07	c_{1_}	20.7	15.52	13.32	0	2.18	0
			e_{2_}	-0.26	-0.12	-0.07	0	0.02	0	c_{2_}	15.52	18.19	11	0	-1.36	0
			e_{3_}	0	0	0	-0.05	0	0.03	c_{3_}	13.32	11	14.04	0	0.9	0
			d_{1_}	0	0	0	-1.57	0	-15.41	c_{4_}	0	0	0	9.62	0	0.85
			d_{2_}	-41.56	21.28	16.01	0	26.49	0	c_{5_}	2.18	-1.36	0.9	0	4.75	0
			d_{3_}	0	0	0	-6.42	0	8.4	c_{6_}	0	0	0	0.85	0	4.68
193	Crystal Name: N-(3-Nitrophenyl)succinimide Chemical Formula: C₁₀H₈N₂O₄ H-M Space Group: P2₁ HD View 3D View Crystal Details	2014887
			e_{1_}	0	0	0	0.01	0	-0.01	c_{1_}	16.99	11.04	9.74	0	-1.37	0
			e_{2_}	-0.01	0.04	0.05	0	0.02	0	c_{2_}	11.04	12.18	8.53	0	-0.12	0
			e_{3_}	0	0	0	0	0	-0.02	c_{3_}	9.74	8.53	24.9	0	-4.18	0
			d_{1_}	0	0	0	2.95	0	-3.31	c_{4_}	0	0	0	2.65	0	0.55
			d_{2_}	-6.41	7.38	2.6	0	3.05	0	c_{5_}	-1.37	-0.12	-4.18	0	6.68	0
			d_{3_}	0	0	0	1.75	0	-4.81	c_{6_}	0	0	0	0.55	0	3.61
194	Crystal Name: Pyrimidine Chemical Formula: C₄H₄N₂ H-M Space Group: Pna2₁ HD View 3D View Crystal Details	4516355
			e_{1_}	0	0	0	0	0.02	0	c_{1_}	20.35	12.58	4.83	0	0	0
			e_{2_}	0	0	0	0	0	0	c_{2_}	12.58	28.78	8.48	0	0	0
			e_{3_}	0.08	0.03	0.04	0	0	0	c_{3_}	4.83	8.48	22.82	0	0	0
			d_{1_}	0	0	0	0	-48.58	0	c_{4_}	0	0	0	1.34	0	0
			d_{2_}	0	0	0	0.31	0	0	c_{5_}	0	0	0	0	-0.47	0
			d_{3_}	4.33	-1.31	1.22	0	0	0	c_{6_}	0	0	0	0	0	5.3
195	Crystal Name: (S)-2-phenylpropionic acid Chemical Formula: C₉H₁₀O₂ H-M Space Group: P2₁ HD View 3D View Crystal Details	2104248
			e_{1_}	0	0	0	-0.02	0	-0.01	c_{1_}	14.03	9.82	8.97	0	0.48	0
			e_{2_}	-0.03	-0.03	-0.03	0	-0.01	0	c_{2_}	9.82	23.85	9.52	0	2.71	0
			e_{3_}	0	0	0	0.01	0	-0.01	c_{3_}	8.97	9.52	17.34	0	-1.97	0
			d_{1_}	0	0	0	-4.01	0	-0.18	c_{4_}	0	0	0	5.82	0	2.09
			d_{2_}	-0.48	0.25	-2.25	0	-3.08	0	c_{5_}	0.48	2.71	-1.97	0	5.97	0
			d_{3_}	0	0	0	2.86	0	-2.88	c_{6_}	0	0	0	2.09	0	6.97
196	Crystal Name: Urea Chemical Formula: CO(NH₂)₂ H-M Space Group: P–4₂1m HD View 3D View Crystal Details	9017317
			e_{1_}	0	0	0	0.06	0	0	c_{1_}	14.34	13.53	12.4	0	0	0
			e_{2_}	0	0	0	0	0.06	0	c_{2_}	13.53	14.34	12.4	0	0	0
			e_{3_}	0	0	0	0	0	-0.04	c_{3_}	12.4	12.4	66.97	0	0	0
			d_{1_}	0	0	0	7.73	0	0	c_{4_}	0	0	0	8.4	0	0
			d_{2_}	0	0	0	0	7.73	0	c_{5_}	0	0	0	0	8.4	0
			d_{3_}	0	0	0	0	0	-1.93	c_{6_}	0	0	0	0	0	18.14
197	Crystal Name: (S,E)-methyl 5-(5-((E)-(2,2-dimethylhydrazono)methyl)-1-methyl-1H-pyrrol-2-yl)-5-phenylpent-2-enoate Chemical Formula: C₂₀H₂₅N₃O₂ H-M Space Group: P1 HD View 3D View Crystal Details	7128590
			e_{1_}	0.02	0.01	0.01	-0.02	0	0.02	c_{1_}	14.08	10.76	13.98	1.66	-1.05	1.03
			e_{2_}	-0.01	-0.06	-0.03	0.01	-0.02	-0.02	c_{2_}	10.76	15.65	8.31	0.25	-0.3	0.97
			e_{3_}	-0.01	0	-0.03	-0.02	0.01	0	c_{3_}	13.98	8.31	16.4	2.78	3.32	3.91
			d_{1_}	-16.14	3.98	14.68	-1.19	-7.37	-2.18	c_{4_}	1.66	0.25	2.78	3.66	3.35	1.97
			d_{2_}	3.1	-5.11	-1.47	13	-6.2	-6.28	c_{5_}	-1.05	-0.3	3.32	3.35	7.31	2.11
			d_{3_}	-16.81	5.17	12.11	0.62	-5.16	-6.3	c_{6_}	1.03	0.97	3.91	1.97	2.11	4.26
198	Crystal Name: 3-Phenyl-1H-pyrrolo[2,1-c][1,4]oxazin-1-one Chemical Formula: C₁₃H₉NO₂ H-M Space Group: P2₁ HD View 3D View Crystal Details	2226275
			e_{1_}	0	0	0	0	0	0.09	c_{1_}	24.74	11.6	12.59	0	-1.8	0
			e_{2_}	0.13	0.03	-0.1	0	-0.01	0	c_{2_}	11.6	21.2	8.96	0	-0.86	0
			e_{3_}	0	0	0	0.02	0	0.04	c_{3_}	12.59	8.96	30.81	0	-1.21	0
			d_{1_}	0	0	0	0.72	0	15.45	c_{4_}	0	0	0	0.68	0	-0.24
			d_{2_}	8.82	-0.27	-6.91	0	0.34	0	c_{5_}	-1.8	-0.86	-1.21	0	3.24	0
			d_{3_}	0	0	0	27.34	0	7.25	c_{6_}	0	0	0	-0.24	0	6.08
199	Crystal Name: Glycine Chemical Formula: C₂H₅NO₂ H-M Space Group: P2₁ HD View 3D View Crystal Details	5000008
			e_{1_}	0	0	0	-0.11	0	0.21	c_{1_}	64.96	11.67	21.32	0	-9.5	0
			e_{2_}	0.01	-0.11	0.09	0	-0.05	0	c_{2_}	11.67	23.87	12.82	0	-1.88	0
			e_{3_}	0	0	0	0.02	0	-0.07	c_{3_}	21.32	12.82	80.5	0	-21.16	0
			d_{1_}	0	0	0	-17.87	0	44.78	c_{4_}	0	0	0	9.01	0	1.24
			d_{2_}	0.45	-5.67	1.57	0	-1.06	0	c_{5_}	-9.5	-1.88	-21.16	0	17.87	0
			d_{3_}	0	0	0	4.05	0	-13.93	c_{6_}	0	0	0	1.24	0	5.24
200	Crystal Name: 6-Hydroxyhexahydrofuro[3,2-b]furan-3-carboxylic acid Chemical Formula: C₇H₁₀O₅ H-M Space Group: P1 HD View 3D View Crystal Details	7218172
			e_{1_}	0.03	0.07	0.1	0.07	0.03	-0.01	c_{1_}	20.17	11.74	11.01	-0.09	-0.81	1.17
			e_{2_}	-0.08	-0.09	-0.13	-0.07	-0.04	0	c_{2_}	11.74	42.21	10.82	2.29	1.02	-3.97
			e_{3_}	0.01	0.06	-0.08	0.02	-0.03	-0.01	c_{3_}	11.01	10.82	42.44	11.54	7.59	2.84
			d_{1_}	1.72	0.71	-1.08	10.88	0.2	-2.87	c_{4_}	-0.09	2.29	11.54	7.37	3.25	0.84
			d_{2_}	-4.28	-0.43	1.02	-10.47	-1.54	2.43	c_{5_}	-0.81	1.02	7.59	3.25	6.76	-0.56
			d_{3_}	2.49	1.44	-5.72	13.81	-5.03	-0.67	c_{6_}	1.17	-3.97	2.84	0.84	-0.56	5.48

Predicted Material Properties Repository and Database (CrystalDFT)

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