Nb3TeCl7 - P3m1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB3C7

Crystal System

Hexagonal

Lattice Constant a (Å)

6.919

Lattice Constant b (Å)

6.919

Space Group

P3m1

Formation Energy (eV/f.u.)

-13.2894

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

59.801

16.000

0.000

yy

16.000

59.801

0.000

zz

0.000

0.000

21.900

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.018011

-0.004819

0.000000

yy

-0.004819

0.018011

0.000000

zz

0.000000

0.000000

0.045662

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-Nb3TeCl7_P3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

55.519

55.520

1.000

Shear Modulus (N/m)

21.900

21.901

1.000

Poisson’s Ratio

0.268

0.268

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

37.901

37.901

1.000

Shear Modulus (N/m)

21.900

21.900

1.000

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

0.7802

Band Gap (HSE, eV)

1.6790

Ionization Energy (HSE, eV)

-5.981

Electron Affinity (HSE, eV)

-4.302

Effective Mass of Electron Max. (m0)

3.081

Effective Mass of Electron Min. (m0)

1.629

Effective Mass of Hole Max. (m0)

42.178

Effective Mass of Hole Min. (m0)

2.381

Location of Valence Band Maximum

[0.500000, 0.500000]

Location of Conduction Band Minimum

[0.500000, 0.500000]

3.1 Global Band Structure (PBE)

../_images/3D_band-Nb3TeCl7_P3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-Nb3TeCl7_P3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Nb-Nb3TeCl7_P3m1.png ../_images/BAND_PDOS_Te-Nb3TeCl7_P3m1.png ../_images/BAND_PDOS_Cl-Nb3TeCl7_P3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-Nb3TeCl7_P3m1.png

4. Optical Spectrums (HSE)

../_images/Optical-Nb3TeCl7_P3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-Nb3TeCl7_P3m1.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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