Ga1N1

MatHub2d-609-Ga1N1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.53
Free energy (eV) -11.903
Free energy / atom (eV) -5.951

Lattice Parameters (basic)

a, b, c (Å): 3.268 3.268 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.147 3.147 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ga1N1
Property Value
Band gap 2.53 eV
E-fermi -4.199 eV
Vacuum level 0.812 eV
VBM -4.457 eV
CBM -1.927 eV
Work function 5.011 eV
Direct gap No

Density of States (DOS)

Ga1N1



Electronic band structure with SOC (PBE+SOC)

Ga1N1
Property Value
Band gap 2.53 eV
E-fermi -4.202 eV
VBM -4.463 eV
CBM -1.933 eV
Free energy (eV) -11.908
Free energy / atom (eV) -5.954

Vacuum potential

Ga1N1
Property Value
Band gap 2.53 eV
E-fermi -4.199 eV
Vacuum level 0.812 eV
VBM -4.457 eV
CBM -1.927 eV
Work function 5.011 eV

Elastic constant

Cij (N/m) xx yy xy
xx 151.358 77.802 0.000
yy 77.802 151.358 0.000
xy 0.000 0.000 36.778
Phonon mode at Γ point (THz)
-0.019
-0.002
-0.002
7.984
22.864
22.864

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-683