I3P1

MatHub2d-749-I3P1

Basic properties

Property Value
Space group (157, 'P31m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.42
Free energy (eV) -10.150
Free energy / atom (eV) -2.538

Lattice Parameters (basic)

a, b, c (Å): 7.066 7.066 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.402 7.402 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

I3P1
Property Value
Band gap 2.42 eV
E-fermi -5.241 eV
Vacuum level 0.804 eV
VBM -5.464 eV
CBM -3.045 eV
Work function 6.045 eV
Direct gap Yes

Density of States (DOS)

I3P1



Vacuum potential

I3P1
Property Value
Band gap 2.42 eV
E-fermi -5.241 eV
Vacuum level 0.804 eV
VBM -5.464 eV
CBM -3.045 eV
Work function 6.045 eV

Elastic constant

Cij (N/m) xx yy xy
xx 1.555 0.810 -0.000
yy 0.810 1.555 -0.000
xy -0.000 -0.000 0.373
Phonon mode at Γ point (THz)
-0.298
-0.003
-0.002
-0.002
0.261
0.261
2.129
2.129
3.125
9.054
9.145
9.145

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6199