In1N1

MatHub2d-794-In1N1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.69
Free energy (eV) -9.870
Free energy / atom (eV) -4.935

Lattice Parameters (basic)

a, b, c (Å): 3.575 3.575 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.564 3.564 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

In1N1
Property Value
Band gap 0.69 eV
E-fermi -3.569 eV
Vacuum level 1.008 eV
VBM -3.813 eV
CBM -3.124 eV
Work function 4.577 eV
Direct gap No

Density of States (DOS)

In1N1



Electronic band structure with SOC (PBE+SOC)

In1N1
Property Value
Band gap 0.69 eV
E-fermi -3.555 eV
VBM -3.848 eV
CBM -3.162 eV
Free energy (eV) -9.903
Free energy / atom (eV) -4.951

Vacuum potential

In1N1
Property Value
Band gap 0.69 eV
E-fermi -3.569 eV
Vacuum level 1.008 eV
VBM -3.813 eV
CBM -3.124 eV
Work function 4.577 eV

Elastic constant

Cij (N/m) xx yy xy
xx 98.123 58.412 -0.000
yy 58.412 98.123 0.000
xy -0.000 0.000 19.855
Phonon mode at Γ point (THz)
-0.009
0.001
0.001
4.783
17.698
17.698

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-686