Li2CeAs2 - P-3m1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2C2

Crystal System

Hexagonal

Lattice Constant a (Å)

4.170

Lattice Constant b (Å)

4.170

Space Group

P-3m1

Formation Energy (eV/f.u.)

-5.5406

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

56.076

6.663

0.000

yy

6.663

56.076

0.000

zz

0.000

0.000

24.707

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.018088

-0.002149

0.000000

yy

-0.002149

0.018088

0.000000

zz

0.000000

0.000000

0.040474

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-Li2CeAs2_P-3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

55.284

55.285

1.000

Shear Modulus (N/m)

24.706

24.707

1.000

Poisson’s Ratio

0.119

0.119

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

31.370

31.370

1.000

Shear Modulus (N/m)

24.707

24.707

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.7652

Band Gap (HSE, eV)

1.4298

Ionization Energy (HSE, eV)

-3.935

Electron Affinity (HSE, eV)

-2.506

Effective Mass of Electron Max. (m0)

347.865

Effective Mass of Electron Min. (m0)

17.926

Effective Mass of Hole Max. (m0)

1.646

Effective Mass of Hole Min. (m0)

1.543

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.285714, 0.285714]

3.1 Global Band Structure (PBE)

../_images/3D_band-Li2CeAs2_P-3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-Li2CeAs2_P-3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Li-Li2CeAs2_P-3m1.png ../_images/BAND_PDOS_Ce-Li2CeAs2_P-3m1.png ../_images/BAND_PDOS_As-Li2CeAs2_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-Li2CeAs2_P-3m1.png

4. Optical Spectrums (HSE)

../_images/Optical-Li2CeAs2_P-3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-Li2CeAs2_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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