CrystalDFT - Actuate Lab | Piezoelectricity

Space Group Information Predicted Material Properties Anisotropic Graphs

COD ID:

Unit Cell Details:

Crystal Name	5-amino-1H-tetrazole
Chemical Formula	CH₃N₅
Hermann-Mauguin Space Group	P 21 21 21
Lattice Constants	a	4.86Å	α	90°
	b	3.08Å	β	90°
	c	17.27Å	γ	90°
Cell Volume	258.74 Å³

Predicted Material Properties:

Piezoelectric Strain Constants [pC/N]:

4.06	0	0
0	8.38	0
0	0	7.83

Elastic Constants [GPa]:

82.33	14.33	26.5	0	0	0
14.33	24.61	14.31	0	0	0
26.5	14.31	36.53	0	0	0
0	0	0	10.18	0	0
0	0	0	0	19.62	0
0	0	0	0	0	2.37

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