I2S2Sm2

MatHub2d-724-I2S2Sm2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.63
Free energy (eV) -31.472
Free energy / atom (eV) -5.245

Lattice Parameters (basic)

a, b, c (Å): 4.559 4.559 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.588 4.588 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

I2S2Sm2
Property Value
Band gap 2.63 eV
E-fermi -3.010 eV
Vacuum level 3.016 eV
VBM -3.298 eV
CBM -0.672 eV
Work function 6.027 eV
Direct gap No

Density of States (DOS)

I2S2Sm2



Electronic band structure with SOC (PBE+SOC)

I2S2Sm2
Property Value
Band gap 2.53 eV
E-fermi -2.849 eV
VBM -3.195 eV
CBM -0.667 eV
Free energy (eV) -32.325
Free energy / atom (eV) -5.388

Vacuum potential

I2S2Sm2
Property Value
Band gap 2.63 eV
E-fermi -3.010 eV
Vacuum level 3.016 eV
VBM -3.298 eV
CBM -0.672 eV
Work function 6.027 eV

Elastic constant

Cij (N/m) xx yy xy
xx 47.762 23.351 0.000
yy 23.351 47.762 0.000
xy 0.000 0.000 12.206
Phonon mode at Γ point (THz)
-0.004
-0.003
-0.003
1.279
1.279
1.932
2.124
2.124
2.375
2.375
3.386
4.131
7.202
7.259
7.259
7.978
7.978
8.115

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-28000