MgBr2 - P-3m1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Hexagonal

Lattice Constant a (Å)

3.868

Lattice Constant b (Å)

3.868

Space Group

P-3m1

Formation Energy (eV/f.u.)

-4.3263

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

37.655

9.941

0.000

yy

9.941

37.655

0.000

zz

0.000

0.000

13.857

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.028547

-0.007536

0.000000

yy

-0.007536

0.028547

0.000000

zz

0.000000

0.000000

0.072166

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-MgBr2_P-3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

35.031

35.031

1.000

Shear Modulus (N/m)

13.857

13.857

1.000

Poisson’s Ratio

0.264

0.264

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

23.798

23.798

1.000

Shear Modulus (N/m)

13.857

13.857

1.000

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

4.7686

Band Gap (HSE, eV)

5.9802

Ionization Energy (HSE, eV)

-8.177

Electron Affinity (HSE, eV)

-2.260

Effective Mass of Electron Max. (m0)

0.333

Effective Mass of Electron Min. (m0)

0.333

Effective Mass of Hole Max. (m0)

6.088

Effective Mass of Hole Min. (m0)

4.260

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-MgBr2_P-3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-MgBr2_P-3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Mg-MgBr2_P-3m1.png ../_images/BAND_PDOS_Br-MgBr2_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-MgBr2_P-3m1.png

4. Optical Spectrums (HSE)

../_images/Optical-MgBr2_P-3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-MgBr2_P-3m1.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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