KMgSb - P4/nmm

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Square

Lattice Constant a (Å)

4.783

Lattice Constant b (Å)

4.783

Space Group

P4/nmm

Formation Energy (eV/f.u.)

-0.8036

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

43.835

3.991

0.000

yy

3.991

43.835

0.000

zz

0.000

0.000

21.570

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.023004

-0.002094

0.000000

yy

-0.002094

0.023004

0.000000

zz

0.000000

0.000000

0.046361

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-KMgSb_P4^nmm.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

43.472

45.362

1.043

Shear Modulus (N/m)

19.922

21.570

1.083

Poisson’s Ratio

0.052

0.091

1.767

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

23.913

23.913

1.043

Shear Modulus (N/m)

20.746

20.713

1.083

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

1.0879

Band Gap (HSE, eV)

1.4628

Ionization Energy (HSE, eV)

-2.475

Electron Affinity (HSE, eV)

-1.012

Effective Mass of Electron Max. (m0)

0.343

Effective Mass of Electron Min. (m0)

0.316

Effective Mass of Hole Max. (m0)

3.495

Effective Mass of Hole Min. (m0)

0.421

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-KMgSb_P4^nmm.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-KMgSb_P4^nmm.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_K-KMgSb_P4^nmm.png ../_images/BAND_PDOS_Mg-KMgSb_P4^nmm.png ../_images/BAND_PDOS_Sb-KMgSb_P4^nmm.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-KMgSb_P4^nmm.png

4. Optical Spectrums (HSE)

../_images/Optical-KMgSb_P4^nmm.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-KMgSb_P4^nmm.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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