MgCl2 - P-3m1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2

Crystal System

Hexagonal

Lattice Constant a (Å)

3.655

Lattice Constant b (Å)

3.655

Space Group

P-3m1

Formation Energy (eV/f.u.)

-5.6824

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

42.211

10.480

0.000

yy

10.480

42.211

0.000

zz

0.000

0.000

15.865

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.025247

-0.006268

0.000000

yy

-0.006268

0.025247

0.000000

zz

0.000000

0.000000

0.063032

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-MgCl2_P-3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

39.608

39.609

1.000

Shear Modulus (N/m)

15.865

15.865

1.000

Poisson’s Ratio

0.248

0.248

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

26.346

26.345

1.000

Shear Modulus (N/m)

15.865

15.865

1.000

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

6.0060

Band Gap (HSE, eV)

7.3930

Ionization Energy (HSE, eV)

-9.140

Electron Affinity (HSE, eV)

-1.839

Effective Mass of Electron Max. (m0)

0.414

Effective Mass of Electron Min. (m0)

0.414

Effective Mass of Hole Max. (m0)

6.698

Effective Mass of Hole Min. (m0)

6.240

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-MgCl2_P-3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-MgCl2_P-3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Mg-MgCl2_P-3m1.png ../_images/BAND_PDOS_Cl-MgCl2_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-MgCl2_P-3m1.png

4. Optical Spectrums (HSE)

../_images/Optical-MgCl2_P-3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-MgCl2_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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