Br2Ca1

MatHub2d-134-Br2Ca1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 5.02
Free energy (eV) -11.405
Free energy / atom (eV) -3.802

Lattice Parameters (basic)

a, b, c (Å): 4.299 4.299 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.291 4.291 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br2Ca1
Property Value
Band gap 5.02 eV
E-fermi -5.865 eV
Vacuum level 1.372 eV
VBM -6.197 eV
CBM -1.178 eV
Work function 7.237 eV
Direct gap No

Density of States (DOS)

Br2Ca1



Electronic band structure with SOC (PBE+SOC)

Br2Ca1
Property Value
Band gap 4.87 eV
E-fermi -5.825 eV
VBM -6.050 eV
CBM -1.181 eV
Free energy (eV) -11.459
Free energy / atom (eV) -3.820

Vacuum potential

Br2Ca1
Property Value
Band gap 5.02 eV
E-fermi -5.865 eV
Vacuum level 1.372 eV
VBM -6.197 eV
CBM -1.178 eV
Work function 7.237 eV

Elastic constant

Cij (N/m) xx yy xy
xx 21.356 4.676 -0.000
yy 4.676 21.356 -0.000
xy -0.000 -0.000 8.340
Phonon mode at Γ point (THz)
-0.003
-0.003
-0.001
2.737
2.737
3.449
4.951
4.951
7.065

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 21.08 20.69 1.88 1.67 -6.23 -7.74
electron 1.85 2.34 56.25 34.70

Other Properties

Property Value
from where c2db-856