CrystalDFT - Actuate Lab | Piezoelectricity

Space Group Information Predicted Material Properties Anisotropic Graphs

COD ID:

Unit Cell Details:

Crystal Name	L-Seryl-L-asparagine monohydrate
Chemical Formula	C₇H₁₅N₃O₆
Hermann-Mauguin Space Group	P 1
Lattice Constants	a	4.75Å	α	115.69°
	b	7.51Å	β	90.27°
	c	8.56Å	γ	104.96°
Cell Volume	263.87 Å³

Predicted Material Properties:

Piezoelectric Strain Constants [pC/N]:

7.57	-2.1	-2.77	2.45	0.34	2.72
-0.03	8.97	-3.23	-5.13	6.27	7.34
0.85	0.54	0.03	-12.11	18.9	-3.08

Elastic Constants [GPa]:

55.12	17.68	19.86	6.5	-0.59	-2.21
17.68	46.86	22.12	11.78	-0.15	-3.3
19.86	22.12	64.51	21.18	6.44	3.62
6.5	11.78	21.18	18.64	4.18	0.11
-0.59	-0.15	6.44	4.18	9.06	2.55
-2.21	-3.3	3.62	0.11	2.55	9.6

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 0.03 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