Cr1S2

MatHub2d-557-Cr1S2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.86
Free energy (eV) -15.497
Free energy / atom (eV) -5.166

Lattice Parameters (basic)

a, b, c (Å): 3.048 3.048 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.052 3.052 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cr1S2
Property Value
Band gap 0.86 eV
E-fermi -2.983 eV
Vacuum level 2.400 eV
VBM -3.346 eV
CBM -2.484 eV
Work function 5.383 eV
Direct gap Yes

Density of States (DOS)

Cr1S2



Electronic band structure with SOC (PBE+SOC)

Cr1S2
Property Value
Band gap 0.01 eV
E-fermi -2.708 eV
VBM -2.709 eV
CBM -2.701 eV
Free energy (eV) -15.549
Free energy / atom (eV) -5.183

Vacuum potential

Cr1S2
Property Value
Band gap 0.86 eV
E-fermi -2.983 eV
Vacuum level 2.400 eV
VBM -3.346 eV
CBM -2.484 eV
Work function 5.383 eV

Elastic constant

Cij (N/m) xx yy xy
xx 117.905 30.431 -0.000
yy 30.431 117.905 0.000
xy -0.000 0.000 43.737
Phonon mode at Γ point (THz)
-0.007
-0.003
-0.003
7.702
7.702
11.599
12.228
12.228
14.867

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Elastic modulus and Deformation potential

Carrier type C2D (N/m) Edef (eV) μ (cm2V-1s-1)
x y x y x y
hole 111.34 111.53 -3.47 -3.21 -53.48 -62.53
electron -6.88 -6.61 5.09 5.53

Other Properties

Property Value
from where c2db-466