Rb2Pd3S4 - P6/mmm

Retrun to Menu

1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

A2B3C4

Crystal System

Rectangular

Lattice Constant a (Å)

6.179

Lattice Constant b (Å)

10.701

Space Group

P6/mmm

Formation Energy (eV/f.u.)

-6.2853

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

42.720

19.101

0.000

yy

19.101

42.720

0.000

zz

0.000

0.000

11.810

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.029257

-0.013082

0.000000

yy

-0.013082

0.029257

0.000000

zz

0.000000

0.000000

0.084674

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-Rb2Pd3S4_P6^mmm.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

34.180

34.181

1.000

Shear Modulus (N/m)

11.809

11.810

1.000

Poisson’s Ratio

0.447

0.447

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

30.910

30.910

1.000

Shear Modulus (N/m)

11.810

11.810

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.4436

Band Gap (HSE, eV)

2.4345

Ionization Energy (HSE, eV)

-4.593

Electron Affinity (HSE, eV)

-2.159

Effective Mass of Electron Max. (m0)

0.522

Effective Mass of Electron Min. (m0)

0.515

Effective Mass of Hole Max. (m0)

218.053

Effective Mass of Hole Min. (m0)

-10.453

Location of Valence Band Maximum

[0.250000, 0.250000]

Location of Conduction Band Minimum

[0.250000, 0.250000]

3.1 Global Band Structure (PBE)

../_images/3D_band-Rb2Pd3S4_P6^mmm.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-Rb2Pd3S4_P6^mmm.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Pd-Rb2Pd3S4_P6^mmm.png ../_images/BAND_PDOS_Rb-Rb2Pd3S4_P6^mmm.png ../_images/BAND_PDOS_S-Rb2Pd3S4_P6^mmm.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-Rb2Pd3S4_P6^mmm.png

4. Optical Spectrums (HSE)

../_images/Optical-Rb2Pd3S4_P6^mmm.png

5. Phonon Spectrum and Density of States (PBE)

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.

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License unless another license is specially mentioned in each web page.