K4HgAs2 - P-3m1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB2C4

Crystal System

Hexagonal

Lattice Constant a (Å)

5.598

Lattice Constant b (Å)

5.598

Space Group

P-3m1

Formation Energy (eV/f.u.)

-2.4671

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

37.401

14.619

0.000

yy

14.619

37.401

0.000

zz

0.000

0.000

11.391

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.031559

-0.012335

0.000000

yy

-0.012335

0.031559

0.000000

zz

0.000000

0.000000

0.087789

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-K4HgAs2_P-3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

31.687

31.687

1.000

Shear Modulus (N/m)

11.391

11.391

1.000

Poisson’s Ratio

0.391

0.391

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

26.010

26.010

1.000

Shear Modulus (N/m)

11.391

11.391

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.9290

Band Gap (HSE, eV)

1.5010

Ionization Energy (HSE, eV)

-2.804

Electron Affinity (HSE, eV)

-1.303

Effective Mass of Electron Max. (m0)

1.469

Effective Mass of Electron Min. (m0)

0.953

Effective Mass of Hole Max. (m0)

8.206

Effective Mass of Hole Min. (m0)

7.845

Location of Valence Band Maximum

[0.500000, 0.500000]

Location of Conduction Band Minimum

[0.000000, 0.000000]

3.1 Global Band Structure (PBE)

../_images/3D_band-K4HgAs2_P-3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-K4HgAs2_P-3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_As-K4HgAs2_P-3m1.png ../_images/BAND_PDOS_Hg-K4HgAs2_P-3m1.png ../_images/BAND_PDOS_K-K4HgAs2_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-K4HgAs2_P-3m1.png

4. Optical Spectrums (HSE)

../_images/Optical-K4HgAs2_P-3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-K4HgAs2_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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