LaI3 - Pmmn

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

AB3

Crystal System

Rectangular

Lattice Constant a (Å)

4.244

Lattice Constant b (Å)

10.349

Space Group

Pmmn

Formation Energy (eV/f.u.)

-3.6343

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

28.036

7.555

0.000

yy

7.555

36.540

0.000

zz

0.000

0.000

9.792

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.037773

-0.007810

0.000000

yy

-0.007810

0.028982

0.000000

zz

0.000000

0.000000

0.102124

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-LaI3_Pmmn.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

25.450

34.504

1.356

Shear Modulus (N/m)

9.792

12.140

1.240

Poisson’s Ratio

0.207

0.337

1.630

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

19.922

19.556

1.356

Shear Modulus (N/m)

11.079

10.840

1.240

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

1.9898

Band Gap (HSE, eV)

2.8525

Ionization Energy (HSE, eV)

-6.717

Electron Affinity (HSE, eV)

-3.864

Effective Mass of Electron Max. (m0)

1.436

Effective Mass of Electron Min. (m0)

1.078

Effective Mass of Hole Max. (m0)

10.581

Effective Mass of Hole Min. (m0)

0.293

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-LaI3_Pmmn.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-LaI3_Pmmn.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_I-LaI3_Pmmn.png ../_images/BAND_PDOS_La-LaI3_Pmmn.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-LaI3_Pmmn.png

4. Optical Spectrums (HSE)

../_images/Optical-LaI3_Pmmn.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-LaI3_Pmmn.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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