CrystalDFT - Actuate Lab | Piezoelectricity

Space Group Information Predicted Material Properties Anisotropic Graphs

COD ID:

Unit Cell Details:

Crystal Name	1-(5,6-dihydro-4H-pyrrolo[1,2-c][1,2,3]triazol-5-yl)ethanol
Chemical Formula	C₇H₁₁N₃O
Hermann-Mauguin Space Group	P 1 21 1
Lattice Constants	a	5.55Å	α	90°
	b	7.34Å	β	91.58°
	c	9.87Å	γ	90°
Cell Volume	402 Å³

Predicted Material Properties:

Piezoelectric Strain Constants [pC/N]:

0	0	0	3.32	0	6.25
-3.03	8.52	-4.52	0	5.09	0
0	0	0	-0.57	0	0.43

Elastic Constants [GPa]:

24.12	29.64	8.27	0	-0.3	0
29.64	45.31	8.91	0	-3.42	0
8.27	8.91	14.24	0	3.45	0
0	0	0	3.19	0	-0.33
-0.3	-3.42	3.45	0	5.97	0
0	0	0	-0.33	0	24.72

Eigenvalues of the Elastic (Stiffness) Matrix
λ₁	λ₂	λ₃	λ₄	λ₅	λ₆

Predictions and Analysis:

The predicted value of the longitudinal strain d₃₃ coefficient is 0 pC/N. Note: The longitudinal component d₃₃ can be experimently measured using a piezometer with a quasi-static force applied to the (001) plane along the crystallographic c-axis of single crystals (Guerin et al., 2017).

2D Plots of the Elastic Tensor (C):

Figure: 2D Plots of the Elastic Tensor (C): Directional Dependence of Young's Modulus (GPa) and Poisson's Ratio. First-principles calculations are performed to systematically investigate the electronic structures, elastic properties, and their anisotropic nature. HD View

3D Plot of the Piezoelectric Tensor (d):

Figure: 3D plot of the piezoelectric tensor (d). The polarization is illustrated as surface magnitude. HD View