In1P1

MatHub2d-795-In1P1

Basic properties

Property Value
Space group (156, 'P3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.07
Free energy (eV) -7.463
Free energy / atom (eV) -3.732

Lattice Parameters (basic)

a, b, c (Å): 4.215 4.215 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.215 4.215 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

In1P1
Property Value
Band gap 1.07 eV
E-fermi -3.794 eV
Vacuum level 1.328 eV
VBM -4.056 eV
CBM -2.991 eV
Work function 5.122 eV
Direct gap No

Density of States (DOS)

In1P1



Electronic band structure with SOC (PBE+SOC)

In1P1
Property Value
Band gap 1.06 eV
E-fermi -3.746 eV
VBM -4.014 eV
CBM -2.955 eV
Free energy (eV) -7.499
Free energy / atom (eV) -3.750

Vacuum potential

In1P1
Property Value
Band gap 1.07 eV
E-fermi -3.794 eV
Vacuum level 1.328 eV
VBM -4.056 eV
CBM -2.991 eV
Work function 5.122 eV

Elastic constant

Cij (N/m) xx yy xy
xx 47.294 19.086 0.000
yy 19.086 47.294 0.000
xy 0.000 0.000 14.104
Phonon mode at Γ point (THz)
-0.004
-0.004
-0.001
3.801
10.053
10.053

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-687