CrystalDFT - Actuate Lab | Piezoelectricity

Space Group Information Predicted Material Properties Anisotropic Graphs

COD ID:

Unit Cell Details:

Crystal Name	Diaminomethaniminium 5-azido-4-nitro-1,2,3-triazol-2-ide
Chemical Formula	C₃H₆N₁₀O₂
Hermann-Mauguin Space Group	P 1 c 1
Lattice Constants	a	3.57Å	α	90°
	b	9.5Å	β	90.88°
	c	12.89Å	γ	90°
Cell Volume	437 Å³

Predicted Material Properties:

Piezoelectric Strain Constants [pC/N]:

-0.12	-0.27	1.55	0	-5.95	0
0	0	0	-16.02	0	3.04
0.81	-1.94	-0.62	0	-1.13	0

Elastic Constants [GPa]:

21.11	9.77	6.11	0	-0.85	0
9.77	43.79	12.81	0	-0.66	0
6.11	12.81	39.8	0	-6.52	0
0	0	0	5.01	0	0.45
-0.85	-0.66	-6.52	0	3.59	0
0	0	0	0.45	0	4.19

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 -0.62 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