Crystal Card

COD ID: 9011439
Space Group Information Predicted Material Properties Anisotropic Graphs

COD ID:

Unit Cell Details:


Crystal Name Urea
Chemical Formula CO(NH2)2
Hermann-Mauguin Space Group P -4 21 m
Lattice Constants a 5.58Å α
b 5.58Å β
c 4.7Å γ
Cell Volume 146.08 Å3

Predicted Material Properties:

Piezoelectric Strain Constants [pC/N]:

0009.4800
00009.480
00000-1.78
Elastic Constants [GPa]:

13.6814.0212.15000
14.0213.6812.15000
12.1512.1568.69000
0008.200
00008.20
0000018.11
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 surface representation of the piezoelectric strain tensor (dij) for the crystal. The surface magnitude illustrates the directional dependence of the piezoelectric response in units of pC/N, revealing anisotropic behaviour linked to the crystal symmetry and atomic arrangement. The plot visualises how mechanical deformation induces electric polarisation along different crystallographic directions.


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