Ga1P1

MatHub2d-610-Ga1P1

Basic properties

Property Value
Space group (156, 'P3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.90
Free energy (eV) -8.305
Free energy / atom (eV) -4.152

Lattice Parameters (basic)

a, b, c (Å): 3.926 3.926 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.857 3.857 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ga1P1
Property Value
Band gap 1.90 eV
E-fermi -4.111 eV
Vacuum level 0.903 eV
VBM -4.345 eV
CBM -2.444 eV
Work function 5.014 eV
Direct gap No

Density of States (DOS)

Ga1P1



Electronic band structure with SOC (PBE+SOC)

Ga1P1
Property Value
Band gap 1.90 eV
E-fermi -4.030 eV
VBM -4.320 eV
CBM -2.420 eV
Free energy (eV) -8.311
Free energy / atom (eV) -4.155

Vacuum potential

Ga1P1
Property Value
Band gap 1.90 eV
E-fermi -4.111 eV
Vacuum level 0.903 eV
VBM -4.345 eV
CBM -2.444 eV
Work function 5.014 eV

Elastic constant

Cij (N/m) xx yy xy
xx 65.139 21.554 0.000
yy 21.554 65.139 -0.000
xy 0.000 -0.000 21.792
Phonon mode at Γ point (THz)
-0.001
0.000
0.000
3.533
12.803
12.803

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-684