AlCl3 - C2/m

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB3

Crystal System

Rectangular

Lattice Constant a (Å)

5.969

Lattice Constant b (Å)

10.338

Space Group

C2/m

Formation Energy (eV/f.u.)

-15.7144

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

45.193

13.876

0.000

yy

13.876

45.575

0.000

zz

0.000

0.000

15.680

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.024409

-0.007432

0.000000

yy

-0.007432

0.024205

0.000000

zz

0.000000

0.000000

0.063776

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-AlCl3_C2^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

40.956

41.315

1.009

Shear Modulus (N/m)

15.680

15.754

1.005

Poisson’s Ratio

0.304

0.308

1.012

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

29.630

29.629

1.009

Shear Modulus (N/m)

15.717

15.717

1.005

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

5.4729

Band Gap (HSE, eV)

6.9359

Ionization Energy (HSE, eV)

-8.917

Electron Affinity (HSE, eV)

-1.981

Effective Mass of Electron Max. (m0)

2.233

Effective Mass of Electron Min. (m0)

1.091

Effective Mass of Hole Max. (m0)

9.487

Effective Mass of Hole Min. (m0)

1.462

Location of Valence Band Maximum

[0.250000, 0.250000]

Location of Conduction Band Minimum

[0.500000, 0.500000]

3.1 Global Band Structure (PBE)

../_images/3D_band-AlCl3_C2^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-AlCl3_C2^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Al-AlCl3_C2^m.png ../_images/BAND_PDOS_Cl-AlCl3_C2^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-AlCl3_C2^m.png

4. Optical Spectrums (HSE)

../_images/Optical-AlCl3_C2^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-AlCl3_C2^m.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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