Al2Mg2Se5 - P-3m1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

A2B2C5

Crystal System

Hexagonal

Lattice Constant a (Å)

3.864

Lattice Constant b (Å)

3.864

Space Group

P-3m1

Formation Energy (eV/f.u.)

-8.9408

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

146.224

47.985

0.000

yy

47.985

146.224

0.000

zz

0.000

0.000

49.120

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.007664

-0.002515

0.000000

yy

-0.002515

0.007664

0.000000

zz

0.000000

0.000000

0.020358

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-Al2Mg2Se5_P-3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

130.477

130.478

1.000

Shear Modulus (N/m)

49.119

49.120

1.000

Poisson’s Ratio

0.328

0.328

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

97.105

97.105

1.000

Shear Modulus (N/m)

49.120

49.120

1.000

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

1.4063

Band Gap (HSE, eV)

2.2289

Ionization Energy (HSE, eV)

-5.451

Electron Affinity (HSE, eV)

-3.142

Effective Mass of Electron Max. (m0)

0.188

Effective Mass of Electron Min. (m0)

0.188

Effective Mass of Hole Max. (m0)

6.210

Effective Mass of Hole Min. (m0)

2.648

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-Al2Mg2Se5_P-3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-Al2Mg2Se5_P-3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Al-Al2Mg2Se5_P-3m1.png ../_images/BAND_PDOS_Mg-Al2Mg2Se5_P-3m1.png ../_images/BAND_PDOS_Se-Al2Mg2Se5_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-Al2Mg2Se5_P-3m1.png

4. Optical Spectrums (HSE)

../_images/Optical-Al2Mg2Se5_P-3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-Al2Mg2Se5_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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