Cl2Er2S2

MatHub2d-1313-Cl2Er2S2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 3.05
Free energy (eV) -34.052
Free energy / atom (eV) -5.675

Lattice Parameters (basic)

a, b, c (Å): 3.921 5.305 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.946 5.333 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl2Er2S2
Property Value
Band gap 3.05 eV
E-fermi -4.586 eV
Vacuum level 1.950 eV
VBM -4.808 eV
CBM -1.758 eV
Work function 6.536 eV
Direct gap Yes

Density of States (DOS)

Cl2Er2S2



Electronic band structure with SOC (PBE+SOC)

Cl2Er2S2
Property Value
Band gap 2.99 eV
E-fermi -4.476 eV
VBM -4.767 eV
CBM -1.776 eV
Free energy (eV) -34.625
Free energy / atom (eV) -5.771

Vacuum potential

Cl2Er2S2
Property Value
Band gap 3.05 eV
E-fermi -4.586 eV
Vacuum level 1.950 eV
VBM -4.808 eV
CBM -1.758 eV
Work function 6.536 eV

Elastic constant

Cij (N/m) xx yy xy
xx 63.485 10.108 0.000
yy 10.108 86.341 0.000
xy 0.000 0.000 17.822
Phonon mode at Γ point (THz)
-0.005
-0.004
0.002
1.782
1.976
2.219
2.338
2.512
4.880
5.293
5.747
6.307
6.608
6.903
7.203
7.376
8.134
9.084

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6196