TaTe4Ir - P2

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1. Structure Summary

Last Updated	2022-12-09
Crystal Prototype	ABC4
Crystal System	Rectangular
Lattice Constant a (Å)	3.764
Lattice Constant b (Å)	12.488
Space Group	P2
Formation Energy (eV/f.u.)	-0.0496

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)	xx	yy	zz
xx	87.273	7.493	0.000
yy	7.493	66.446	0.000
zz	0.000	0.000	20.854

2.2 Compliance Tensors

Sij (m/N)	xx	yy	zz
xx	0.011570	-0.001305	0.000000
yy	-0.001305	0.015197	0.000000
zz	0.000000	0.000000	0.047952

2.3 Orientation-Dependent Mechanical Properties

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	54.932	86.428	1.573
Shear Modulus (N/m)	20.854	34.040	1.632
Poisson’s Ratio	0.086	0.332	3.862

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	42.176	41.395	1.573
Shear Modulus (N/m)	27.769	25.863	1.632

3. Fundmental Electronic Properties

Band Character	Direct
Band Gap (PBE, eV)	-0.0031
Band Gap (HSE, eV)	0.0045
Ionization Energy (HSE, eV)	-4.639
Electron Affinity (HSE, eV)	-4.634
Location of Valence Band Maximum	[0.030303, 0.030303]
Location of Conduction Band Minimum	[0.030303, 0.030303]

3.1 Global Band Structure (PBE)

3.2 Band Structure and Density of States (PBE)

3.3 Projected Band Structure and Density of States (PBE)

3.4 Orientation-Dependent effective Masses (PBE)

4. Optical Spectrums (HSE)

5. Phonon Spectrum and Density of States (PBE)

References

Note

For more details of this database, please refer to the following reference.

[1] V. Wang, G. Tang, Y.-C. Liu, R.-T. Wang, H. Mizuseki, Y. Kawazeo, J. Nara, W.-T. Geng, High-Throughput Computational Screening of Two-Dimensional Semiconductors, Journal of Physical Chemistry Letters 13, 11581 (2022).

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