Cu1In1P2Se6

MatHub2d-569-Cu1In1P2Se6

Basic properties

Property Value
Space group (149, 'P312')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.79
Free energy (eV) -38.945
Free energy / atom (eV) -3.894

Lattice Parameters (basic)

a, b, c (Å): 6.445 6.445 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.442 6.442 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cu1In1P2Se6
Property Value
Band gap 0.79 eV
E-fermi -3.051 eV
Vacuum level 1.989 eV
VBM -3.278 eV
CBM -2.484 eV
Work function 5.040 eV
Direct gap No

Density of States (DOS)

Cu1In1P2Se6



Electronic band structure with SOC (PBE+SOC)

Cu1In1P2Se6
Property Value
Band gap 0.78 eV
E-fermi -3.035 eV
VBM -3.258 eV
CBM -2.477 eV
Free energy (eV) -39.107
Free energy / atom (eV) -3.911

Vacuum potential

Cu1In1P2Se6
Property Value
Band gap 0.79 eV
E-fermi -3.051 eV
Vacuum level 1.989 eV
VBM -3.278 eV
CBM -2.484 eV
Work function 5.040 eV

Elastic constant

Cij (N/m) xx yy xy
xx 41.230 31.217 0.000
yy 31.217 41.230 -0.000
xy 0.000 -0.000 5.007
Phonon mode at Γ point (THz)
-0.944
-0.098
-0.098
0.018
0.800
0.800
0.937
0.937
1.859
2.642
2.642
2.875
3.155
3.155
3.251
3.522
3.522
4.226
4.476
4.476
4.650
4.650
5.403
6.110
8.687
12.192
12.192
12.582
12.582
13.223

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Elastic modulus and Deformation potential

Carrier type C2D (N/m) Edef (eV) μ (cm2V-1s-1)
x y x y x y
hole 48.06 45.49 -3.05 -2.98 -63.47 -62.97
electron -6.28 -6.16 159.77 156.98

Other Properties

Property Value
from where shu-17