MgAl2S4 - P-3m1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2C4

Crystal System

Hexagonal

Lattice Constant a (Å)

3.670

Lattice Constant b (Å)

3.670

Space Group

P-3m1

Formation Energy (eV/f.u.)

-8.0865

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

138.089

43.857

0.000

yy

43.857

138.089

0.000

zz

0.000

0.000

47.116

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.008054

-0.002558

0.000000

yy

-0.002558

0.008054

0.000000

zz

0.000000

0.000000

0.021224

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-MgAl2S4_P-3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

124.160

124.160

1.000

Shear Modulus (N/m)

47.116

47.116

1.000

Poisson’s Ratio

0.318

0.318

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

90.973

90.973

1.000

Shear Modulus (N/m)

47.116

47.116

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

2.1490

Band Gap (HSE, eV)

2.9580

Ionization Energy (HSE, eV)

-5.979

Electron Affinity (HSE, eV)

-2.872

Effective Mass of Electron Max. (m0)

0.251

Effective Mass of Electron Min. (m0)

0.251

Effective Mass of Hole Max. (m0)

48.811

Effective Mass of Hole Min. (m0)

-3.146

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.500000, 0.500000]

3.1 Global Band Structure (PBE)

../_images/3D_band-MgAl2S4_P-3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-MgAl2S4_P-3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Al-MgAl2S4_P-3m1.png ../_images/BAND_PDOS_Mg-MgAl2S4_P-3m1.png ../_images/BAND_PDOS_S-MgAl2S4_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-MgAl2S4_P-3m1.png

4. Optical Spectrums (HSE)

../_images/Optical-MgAl2S4_P-3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-MgAl2S4_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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