Ir2Se2

MatHub2d-816-Ir2Se2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.66
Free energy (eV) -18.727
Free energy / atom (eV) -4.682

Lattice Parameters (basic)

a, b, c (Å): 3.367 3.367 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.355 3.355 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ir2Se2
Property Value
Band gap 0.66 eV
E-fermi -1.562 eV
Vacuum level 2.733 eV
VBM -1.769 eV
CBM -1.106 eV
Work function 4.295 eV
Direct gap No

Density of States (DOS)

Ir2Se2



Electronic band structure with SOC (PBE+SOC)

Ir2Se2
Property Value
Band gap 0.37 eV
E-fermi -1.609 eV
VBM -1.796 eV
CBM -1.425 eV
Free energy (eV) -19.481
Free energy / atom (eV) -4.870

Vacuum potential

Ir2Se2
Property Value
Band gap 0.66 eV
E-fermi -1.562 eV
Vacuum level 2.733 eV
VBM -1.769 eV
CBM -1.106 eV
Work function 4.295 eV

Elastic constant

Cij (N/m) xx yy xy
xx 87.809 41.180 0.000
yy 41.180 87.809 0.000
xy 0.000 0.000 23.314
Phonon mode at Γ point (THz)
-1.108
-1.108
0.001
0.001
0.001
3.997
7.072
7.072
7.158
7.158
8.335
8.731

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1642