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}
676	Crystal Name: (+-)-(3R,5R)-3-(4-nitrophenyl)-2-oxaspiro[4.4]nonan-6-one Chemical Formula: C₁₄H₁₅N₁O₄ H-M Space Group: P2₁2₁2₁ HD View 3D View Crystal Details	CURFIF
			e_{1_}	0	0	0	0.02	0	0	c_{1_}	23.2	9.31	13.83	0	0	0
			e_{2_}	0	0	0	0	0.01	0	c_{2_}	9.31	17.46	7.78	0	0	0
			e_{3_}	0	0	0	0	0	0	c_{3_}	13.83	7.78	15.52	0	0	0
			d_{1_}	0	0	0	6.28	0	0	c_{4_}	0	0	0	2.85	0	0
			d_{2_}	0	0	0	0	1.02	0	c_{5_}	0	0	0	0	11.59	0
			d_{3_}	0	0	0	0	0	-1.18	c_{6_}	0	0	0	0	0	2.96
677	Crystal Name: (+-)-exo-3-Methylene-2-(phenylsulfonyl)bicyclo(2.2.1)hept-5-ene Chemical Formula: C₁₄H₁₄O₂S₁ H-M Space Group: P2₁2₁2₁ HD View 3D View Crystal Details	GOMHAR
			e_{1_}	0	0	0	-0.02	0	0	c_{1_}	20.29	5.77	7.74	0	0	0
			e_{2_}	0	0	0	0	0	0	c_{2_}	5.77	22.05	9.77	0	0	0
			e_{3_}	0	0	0	0	0	-0.01	c_{3_}	7.74	9.77	17.6	0	0	0
			d_{1_}	0	0	0	-2.91	0	0	c_{4_}	0	0	0	6.03	0	0
			d_{2_}	0	0	0	0	0.52	0	c_{5_}	0	0	0	0	5.56	0
			d_{3_}	0	0	0	0	0	-1.09	c_{6_}	0	0	0	0	0	5.03
678	Crystal Name: S-Nitrosoacetyl-DL-penicillamine Chemical Formula: C₇H₁₂N₂O₄S₁ H-M Space Group: P2₁2₁2 HD View 3D View Crystal Details	APENTN02
			e_{1_}	0	0	0	0	0	0	c_{1_}	24.64	7.4	6.13	0	0	0
			e_{2_}	0	0	0	0	0.05	0	c_{2_}	7.4	26.93	10.32	0	0	0
			e_{3_}	0	0	0	0	0	0.02	c_{3_}	6.13	10.32	17.35	0	0	0
			d_{1_}	0	0	0	0.2	0	0	c_{4_}	0	0	0	5.65	0	0
			d_{2_}	0	0	0	0	35.6	0	c_{5_}	0	0	0	0	1.54	0
			d_{3_}	0	0	0	0	0	2.21	c_{6_}	0	0	0	0	0	11.23
679	Crystal Name: (+-)-2-exo-Hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-exo-carboxylic acid Chemical Formula: C₈H₈O₆ H-M Space Group: P2₁2₁2₁ HD View 3D View Crystal Details	VEBTIG
			e_{1_}	0	0	0	0.01	0	0	c_{1_}	33.2	14.89	18.62	0	0	0
			e_{2_}	0	0	0	0	-0.03	0	c_{2_}	14.89	32.16	14.25	0	0	0
			e_{3_}	0	0	0	0	0	0.01	c_{3_}	18.62	14.25	20.95	0	0	0
			d_{1_}	0	0	0	0.62	0	0	c_{4_}	0	0	0	10.67	0	0
			d_{2_}	0	0	0	0	-2.57	0	c_{5_}	0	0	0	0	13.48	0
			d_{3_}	0	0	0	0	0	1.19	c_{6_}	0	0	0	0	0	6.15
680	Crystal Name: (+-)-cis-2-Benzylcyclopenta(c)pyrazole-4,6-dimethanol Chemical Formula: C₁₅H₁₈N₂O₂ H-M Space Group: P2₁2₁2₁ HD View 3D View Crystal Details	NAPNUO
			e_{1_}	0	0	0	-0.02	0	0	c_{1_}	10.74	7.05	9.33	0	0	0
			e_{2_}	0	0	0	0	0.03	0	c_{2_}	7.05	31.71	15.11	0	0	0
			e_{3_}	0	0	0	0	0	-0.01	c_{3_}	9.33	15.11	22.8	0	0	0
			d_{1_}	0	0	0	-1.83	0	0	c_{4_}	0	0	0	9.33	0	0
			d_{2_}	0	0	0	0	8.61	0	c_{5_}	0	0	0	0	3.39	0
			d_{3_}	0	0	0	0	0	-4.17	c_{6_}	0	0	0	0	0	3.19
681	Crystal Name: (R)-(+-)-Dimethyl-(1-methyl-2-oxo-2-phenylethyl)-sulfonium bromide monohydrate Chemical Formula: C₁₁H₁₅O₁S₁₁⁺,Br₁₁^-,H₂O₁ H-M Space Group: P2₁2₁2₁ HD View 3D View Crystal Details	CAKZOD
			e_{1_}	0	0	0	-0.02	0	0	c_{1_}	25.73	10.89	12.47	0	0	0
			e_{2_}	0	0	0	0	-0.02	0	c_{2_}	10.89	17.02	10.78	0	0	0
			e_{3_}	0	0	0	0	0	0.02	c_{3_}	12.47	10.78	16.66	0	0	0
			d_{1_}	0	0	0	-3.94	0	0	c_{4_}	0	0	0	3.82	0	0
			d_{2_}	0	0	0	0	-2.77	0	c_{5_}	0	0	0	0	8.02	0
			d_{3_}	0	0	0	0	0	5.13	c_{6_}	0	0	0	0	0	3.46
682	Crystal Name: (+-)-(2R,4aR)-2-((4-Methoxybenzyl)oxy)perhydroazeto(1,2-b)(1,2)oxazin-6-one Chemical Formula: C₁₄H₁₇N₁O₄ H-M Space Group: P2₁2₁2₁ HD View 3D View Crystal Details	GAHGOM
			e_{1_}	0	0	0	0	0	0	c_{1_}	14.75	10.91	9.03	0	0	0
			e_{2_}	0	0	0	0	0.01	0	c_{2_}	10.91	32.59	4	0	0	0
			e_{3_}	0	0	0	0	0	0	c_{3_}	9.03	4	12.07	0	0	0
			d_{1_}	0	0	0	-1.22	0	0	c_{4_}	0	0	0	2.59	0	0
			d_{2_}	0	0	0	0	1.52	0	c_{5_}	0	0	0	0	3.36	0
			d_{3_}	0	0	0	0	0	-0.46	c_{6_}	0	0	0	0	0	7.19
683	Crystal Name: (+-)-(2aR,3S,8aS,8bS)-7,7-Dimethyl-2-oxo-2a,3,4,6,7,8,8a,8b-octahydro-2H-benzo(cd)isobenzofuran-3-carboxylic acid Chemical Formula: C₁₄H₁₈O₄ H-M Space Group: P2₁2₁2₁ HD View 3D View Crystal Details	XEXNAP
			e_{1_}	0	0	0	0.02	0	0	c_{1_}	25.79	13.52	12.77	0	0	0
			e_{2_}	0	0	0	0	0	0	c_{2_}	13.52	18.98	10.44	0	0	0
			e_{3_}	0	0	0	0	0	0	c_{3_}	12.77	10.44	25.94	0	0	0
			d_{1_}	0	0	0	4.08	0	0	c_{4_}	0	0	0	4.99	0	0
			d_{2_}	0	0	0	0	0.02	0	c_{5_}	0	0	0	0	6.27	0
			d_{3_}	0	0	0	0	0	0.6	c_{6_}	0	0	0	0	0	8.06
684	Crystal Name: (+-)-trans-1,2-Diaminocyclohexane ('Cyclohexane-1,2-diamine',) Chemical Formula: C₆H₁₄N₂ H-M Space Group: P2₁2₁2 HD View 3D View Crystal Details	PIWXEY02
			e_{1_}	0	0	0	-0.02	0	0	c_{1_}	14.98	6.02	7.67	0	0	0
			e_{2_}	0	0	0	0	0.01	0	c_{2_}	6.02	23.4	1.76	0	0	0
			e_{3_}	0	0	0	0	0	-0.04	c_{3_}	7.67	1.76	22.09	0	0	0
			d_{1_}	0	0	0	-5.16	0	0	c_{4_}	0	0	0	3.28	0	0
			d_{2_}	0	0	0	0	2.67	0	c_{5_}	0	0	0	0	5.47	0
			d_{3_}	0	0	0	0	0	-4.49	c_{6_}	0	0	0	0	0	9.42
685	Crystal Name: (+-)-2-(4-Hydroxyphenyl)-2,5,5-trimethylpyrrolidine-1-oxy Chemical Formula: C₁₃H₁₈N₁O₂ H-M Space Group: P2₁2₁2₁ HD View 3D View Crystal Details	EYABAH
			e_{1_}	0	0	0	0.1	0	0	c_{1_}	15.79	9.85	10.85	0	0	0
			e_{2_}	0	0	0	0	-0.03	0	c_{2_}	9.85	16.94	10.22	0	0	0
			e_{3_}	0	0	0	0	0	0	c_{3_}	10.85	10.22	16.58	0	0	0
			d_{1_}	0	0	0	20.21	0	0	c_{4_}	0	0	0	5.04	0	0
			d_{2_}	0	0	0	0	-5.05	0	c_{5_}	0	0	0	0	5.14	0
			d_{3_}	0	0	0	0	0	-0.59	c_{6_}	0	0	0	0	0	5.14
686	Crystal Name: (+-)-trans-1,2-Diaminocyclohexane Chemical Formula: C₆H₁₄N₂ H-M Space Group: P2₁2₁2 HD View 3D View Crystal Details	PIWXEY01
			e_{1_}	0	0	0	-0.02	0	0	c_{1_}	16.8	7.23	9.56	0	0	0
			e_{2_}	0	0	0	0	0.02	0	c_{2_}	7.23	25.32	3.27	0	0	0
			e_{3_}	0	0	0	0	0	-0.04	c_{3_}	9.56	3.27	20.87	0	0	0
			d_{1_}	0	0	0	-4.21	0	0	c_{4_}	0	0	0	4.3	0	0
			d_{2_}	0	0	0	0	3.33	0	c_{5_}	0	0	0	0	6.25	0
			d_{3_}	0	0	0	0	0	-3.84	c_{6_}	0	0	0	0	0	10.44
687	Crystal Name: (+-)-(2RS,3RS,6RS)-2,6-Diethoxy-3-methoxy-1,4-oxathiane-4,4-dioxide Chemical Formula: C₉H₁₈O₆S₁ H-M Space Group: P2₁2₁2₁ HD View 3D View Crystal Details	LOCFEO
			e_{1_}	0	0	0	0	0	0	c_{1_}	16.09	5.9	5.38	0	0	0
			e_{2_}	0	0	0	0	-0.04	0	c_{2_}	5.9	16.82	5.53	0	0	0
			e_{3_}	0	0	0	0	0	0.01	c_{3_}	5.38	5.53	14.03	0	0	0
			d_{1_}	0	0	0	-1.38	0	0	c_{4_}	0	0	0	3.26	0	0
			d_{2_}	0	0	0	0	423.76	0	c_{5_}	0	0	0	0	-0.08	0
			d_{3_}	0	0	0	0	0	3.11	c_{6_}	0	0	0	0	0	2.9
688	Crystal Name: 2-Deoxy-DL-xylose Chemical Formula: C₅H₁₀O₄ H-M Space Group: P2₁2₁2₁ HD View 3D View Crystal Details	KEYGEB
			e_{1_}	0	0	0	0.02	0	0	c_{1_}	19.5	10.89	12.18	0	0	0
			e_{2_}	0	0	0	0	0	0	c_{2_}	10.89	31.53	14.7	0	0	0
			e_{3_}	0	0	0	0	0	-0.02	c_{3_}	12.18	14.7	21.08	0	0	0
			d_{1_}	0	0	0	2.15	0	0	c_{4_}	0	0	0	8	0	0
			d_{2_}	0	0	0	0	-0.17	0	c_{5_}	0	0	0	0	6.1	0
			d_{3_}	0	0	0	0	0	-5.72	c_{6_}	0	0	0	0	0	3.67
689	Crystal Name: (+-)-(2S,SS)-2-(Methylsulfanyl)-2-(methylsulfinyl)cyclopentanone Chemical Formula: C₇H₁₂O₂S₂ H-M Space Group: P2₁2₁2₁ HD View 3D View Crystal Details	FARBIK
			e_{1_}	0	0	0	0.01	0	0	c_{1_}	18.19	9.85	8.72	0	0	0
			e_{2_}	0	0	0	0	-0.06	0	c_{2_}	9.85	13.54	8.4	0	0	0
			e_{3_}	0	0	0	0	0	-0.06	c_{3_}	8.72	8.4	17.9	0	0	0
			d_{1_}	0	0	0	2.08	0	0	c_{4_}	0	0	0	5.5	0	0
			d_{2_}	0	0	0	0	-23.65	0	c_{5_}	0	0	0	0	2.34	0
			d_{3_}	0	0	0	0	0	-14.95	c_{6_}	0	0	0	0	0	3.94
690	Crystal Name: (+-)-3,4-dideoxy-3,3,4,4-tetrafluoro-threo-hexopyranose Chemical Formula: C₆H₈F₄O₄ H-M Space Group: P2₁2₁2₁ HD View 3D View Crystal Details	UPOGAJ
			e_{1_}	0	0	0	0.12	0	0	c_{1_}	25.42	15.02	12.24	0	0	0
			e_{2_}	0	0	0	0	-0.02	0	c_{2_}	15.02	27.55	10.44	0	0	0
			e_{3_}	0	0	0	0	0	0.06	c_{3_}	12.24	10.44	24.21	0	0	0
			d_{1_}	0	0	0	13.84	0	0	c_{4_}	0	0	0	8.55	0	0
			d_{2_}	0	0	0	0	-2.13	0	c_{5_}	0	0	0	0	10.59	0
			d_{3_}	0	0	0	0	0	4.15	c_{6_}	0	0	0	0	0	13.77

Predicted Material Properties Repository and Database (CrystalDFT)

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