In2P6

MatHub2d-798-In2P6

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic
Band gap (PBE) (eV) 0.76
Free energy (eV) -35.797
Free energy / atom (eV) -4.475

Lattice Parameters (basic)

a, b, c (Å): 7.522 7.522 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.522 7.522 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

In2P6
Property Value
Band gap 0.76 eV
E-fermi -3.650 eV
Vacuum level 1.231 eV
VBM -3.900 eV
CBM -3.143 eV
Work function 4.881 eV
Direct gap No

Density of States (DOS)

In2P6



Vacuum potential

In2P6
Property Value
Band gap 0.76 eV
E-fermi -3.650 eV
Vacuum level 1.231 eV
VBM -3.900 eV
CBM -3.143 eV
Work function 4.881 eV

Elastic constant

Cij (N/m) xx yy xy
xx 52.055 19.009 -0.000
yy 19.009 52.055 0.000
xy -0.000 0.000 16.523
Phonon mode at Γ point (THz)
-0.004
-0.003
-0.002
1.928
2.046
2.046
2.363
2.363
2.891
3.178
3.723
3.723
7.785
7.785
8.281
8.281
8.534
9.260
11.344
12.374
12.374
12.914
12.914
13.478

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
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