Bi1Cu1P2Se6

MatHub2d-104-Bi1Cu1P2Se6

Basic properties

Property Value
Space group (149, 'P312')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.15
Free energy (eV) -39.913
Free energy / atom (eV) -3.991

Lattice Parameters (basic)

a, b, c (Å): 6.595 6.595 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.618 6.618 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Bi1Cu1P2Se6
Property Value
Band gap 1.15 eV
E-fermi -3.163 eV
Vacuum level 1.968 eV
VBM -3.438 eV
CBM -2.291 eV
Work function 5.131 eV
Direct gap No

Density of States (DOS)

Bi1Cu1P2Se6



Electronic band structure with SOC (PBE+SOC)

Bi1Cu1P2Se6
Property Value
Band gap 0.97 eV
E-fermi -3.174 eV
VBM -3.424 eV
CBM -2.453 eV
Free energy (eV) -40.680
Free energy / atom (eV) -4.068

Vacuum potential

Bi1Cu1P2Se6
Property Value
Band gap 1.15 eV
E-fermi -3.163 eV
Vacuum level 1.968 eV
VBM -3.438 eV
CBM -2.291 eV
Work function 5.131 eV

Elastic constant

Cij (N/m) xx yy xy
xx 41.708 21.371 -0.000
yy 21.371 41.708 0.000
xy -0.000 0.000 10.169
Phonon mode at Γ point (THz)
-1.239
-1.239
-0.788
-0.008
-0.008
0.021
1.002
1.002
1.416
2.380
2.380
2.708
2.961
3.209
3.209
3.289
3.289
3.887
3.887
4.008
4.530
4.530
4.671
5.951
8.415
12.247
12.247
12.450
12.450
13.024

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 42.21 41.88 -3.37 -2.61 -14.60 -24.08
electron -4.65 -4.66 223.76 220.58

Other Properties

Property Value
from where shu-16