Rh2S2

MatHub2d-1000-Rh2S2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.16
Free energy (eV) -17.536
Free energy / atom (eV) -4.384

Lattice Parameters (basic)

a, b, c (Å): 3.222 3.222 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.180 3.180 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Rh2S2
Property Value
Band gap 0.16 eV
E-fermi -1.627 eV
Vacuum level 3.247 eV
VBM -1.705 eV
CBM -1.547 eV
Work function 4.874 eV
Direct gap No

Density of States (DOS)

Rh2S2



Electronic band structure with SOC (PBE+SOC)

Rh2S2
Property Value
Band gap 0.16 eV
E-fermi -1.641 eV
VBM -1.719 eV
CBM -1.562 eV
Free energy (eV) -17.847
Free energy / atom (eV) -4.462

Vacuum potential

Rh2S2
Property Value
Band gap 0.16 eV
E-fermi -1.627 eV
Vacuum level 3.247 eV
VBM -1.705 eV
CBM -1.547 eV
Work function 4.874 eV

Elastic constant

Cij (N/m) xx yy xy
xx 106.697 32.426 0.000
yy 32.426 106.697 -0.000
xy 0.000 -0.000 37.135
Phonon mode at Γ point (THz)
-1.175
-1.175
-0.002
-0.002
-0.001
4.756
10.631
10.631
10.633
10.633
12.246
12.361

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1683