CrystalDFT - Actuate Lab | Piezoelectricity

Space Group Information Predicted Material Properties Anisotropic Graphs

COD ID:

Unit Cell Details:

Crystal Name	Beta-Glycine
Chemical Formula	C₂H₅NO₂
Hermann-Mauguin Space Group	P 21
Lattice Constants	a	5.08Å	α	0°
	b	6.17Å	β	113.42°
	c	5.39Å	γ	0°
Cell Volume	154.93 Å³

Predicted Material Properties:

Piezoelectric Strain Constants [pC/N]:

0	0	0	-18.21	0	45.6
-0.05	-5.18	1.59	0	-2.85	0
0	0	0	3.44	0	-12.23

Elastic Constants [GPa]:

64.06	12.37	21.19	0	-9.74	0
12.37	28.89	16.24	0	-3.5	0
21.19	16.24	80.13	0	-20.58	0
0	0	0	8.76	0	1.07
-9.74	-3.5	-20.58	0	17.75	0
0	0	0	1.07	0	5.29

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