Cl2Rh2Te2

MatHub2d-1398-Cl2Rh2Te2

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.68
Free energy (eV) -21.959
Free energy / atom (eV) -3.660

Lattice Parameters (basic)

a, b, c (Å): 6.635 3.690 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 6.653 3.693 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl2Rh2Te2
Property Value
Band gap 1.68 eV
E-fermi -3.688 eV
Vacuum level 2.039 eV
VBM -3.900 eV
CBM -2.215 eV
Work function 5.727 eV
Direct gap No

Density of States (DOS)

Cl2Rh2Te2



Electronic band structure with SOC (PBE+SOC)

Cl2Rh2Te2
Property Value
Band gap 1.63 eV
E-fermi -3.554 eV
VBM -3.839 eV
CBM -2.213 eV
Free energy (eV) -22.474
Free energy / atom (eV) -3.746

Vacuum potential

Cl2Rh2Te2
Property Value
Band gap 1.68 eV
E-fermi -3.688 eV
Vacuum level 2.039 eV
VBM -3.900 eV
CBM -2.215 eV
Work function 5.727 eV

Elastic constant

Cij (N/m) xx yy xy
xx 50.089 12.027 0.000
yy 12.027 45.247 0.000
xy 0.000 0.000 15.186
Phonon mode at Γ point (THz)
-0.037
-0.022
-0.010
2.405
2.909
3.977
4.242
4.549
4.589
4.904
5.564
5.808
6.234
6.251
6.371
6.429
7.022
7.159

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-8888