Crystal Card

COD ID: 1544226
Space Group Information Predicted Material Properties Anisotropic Graphs

COD ID:

Unit Cell Details:


Crystal Name urea
Chemical Formula CH4N2O
Hermann-Mauguin Space Group P 21 21 2
Lattice Constants a 3.41Å α 90°
b 7.36Å β 90°
c 4.61Å γ 90°
Cell Volume 115.7 Å3

Predicted Material Properties:

Piezoelectric Strain Constants [pC/N]:

00023.3600
0000-171.170
00000-4.6
Elastic Constants [GPa]:

23.4211.1211.64000
11.1226.9324.8000
11.6424.874.73000
00014.3800
0000-0.710
000008.52
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):


Polar plots showing the directional dependence of Young's modulus and Poisson's ratio, derived from the elastic tensor (C) in a material. The plots are based on first-principles calculations, illustrating the elastic and anisotropic properties of the material.

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.


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3D Plot of the Piezoelectric Tensor (d):


Piezoelectric Surface Magnitude Graph.

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


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