Crystal Card

COD ID: 1555870
Space Group Information Predicted Material Properties Anisotropic Graphs

COD ID:

Unit Cell Details:


Crystal Name N-t-butyl-1-oxo-2-phenylindane-2-carboxamide
Chemical Formula C20H21NO2
Hermann-Mauguin Space Group
Lattice Constants a 7.07Å α 115.44°
b 8.36Å β 109.85°
c 8.9Å γ 92.59°
Cell Volume 435.48 Å3

Predicted Material Properties:

Piezoelectric Strain Constants [pC/N]:

10.63-2.01-0.18-1.55-15.3514.9
-5.753.21-0.74-6.053.98-0.27
-1.57-3.960.13-9.675.84-3.08
Elastic Constants [GPa]:

12.888.847.510.270.770.9
8.8424.758.4-1.2-0.15-2.25
7.518.419.6-0.322.440.33
0.27-1.2-0.325.460.810.19
0.77-0.152.440.814.970.17
0.9-2.250.330.190.173.52
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 0.13 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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