Crystal Card

COD ID: 2233821
Space Group Information Predicted Material Properties Anisotropic Graphs

COD ID:

Unit Cell Details:


Crystal Name (1S,2R,6R,7aS)-1,2,6-Trihydroxyhexahydro-1H-pyrrolizin-3-one
Chemical Formula C7H11NO4
Hermann-Mauguin Space Group P 1 21 1
Lattice Constants a 4.7Å α 90°
b 14.54Å β 99.66°
c 5.53Å γ 90°
Cell Volume 372.28 Å3

Predicted Material Properties:

Piezoelectric Strain Constants [pC/N]:

000-7.710-22.36
-4.35-3.1310.090-6.360
0000.110-3.15
Elastic Constants [GPa]:

22.9513.2617.5102.980
13.2654.6613.170-1.660
17.5113.1734.05010.290
00014.8303.43
2.98-1.6610.29011.550
0003.4305.9
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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