TaTe4Ir - P2

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1. Structure Summary

Last Updated

2022-04-20

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

../_images/ELASTIC-TaTe4Ir_P2_1^m.png

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)

../_images/3D_band-TaTe4Ir_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-TaTe4Ir_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ta-TaTe4Ir_P2_1^m.png ../_images/BAND_PDOS_Te-TaTe4Ir_P2_1^m.png ../_images/BAND_PDOS_Ir-TaTe4Ir_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

4. Optical Spectrums (HSE)

../_images/Optical-TaTe4Ir_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-TaTe4Ir_P2_1^m.png

References

Note

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

[1] V. Wang, R.-T. Wang, G. Tang, Y.-Y. Liang, Y. Kawazeo, J. Nara, W.-T. Geng, High-Throughput Computational Screening of Two-Dimensional Semiconductors, arXiv:1806.04285.

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