Br2Ca1

MatHub2d-135-Br2Ca1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 4.21
Free energy (eV) -11.020
Free energy / atom (eV) -3.673

Lattice Parameters (basic)

a, b, c (Å): 4.119 4.119 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.114 4.114 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br2Ca1
Property Value
Band gap 4.21 eV
E-fermi -5.760 eV
Vacuum level 1.546 eV
VBM -6.060 eV
CBM -1.851 eV
Work function 7.306 eV
Direct gap No

Density of States (DOS)

Br2Ca1



Electronic band structure with SOC (PBE+SOC)

Br2Ca1
Property Value
Band gap 4.14 eV
E-fermi -5.716 eV
VBM -5.996 eV
CBM -1.858 eV
Free energy (eV) -11.075
Free energy / atom (eV) -3.692

Vacuum potential

Br2Ca1
Property Value
Band gap 4.21 eV
E-fermi -5.760 eV
Vacuum level 1.546 eV
VBM -6.060 eV
CBM -1.851 eV
Work function 7.306 eV

Elastic constant

Cij (N/m) xx yy xy
xx 27.559 10.811 -0.000
yy 10.811 27.559 0.000
xy -0.000 0.000 8.374
Phonon mode at Γ point (THz)
-0.003
-0.002
-0.002
1.690
1.690
4.304
4.654
4.654
7.590

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-979