Br6Sc2

MatHub2d-249-Br6Sc2

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 3.54
Free energy (eV) -34.155
Free energy / atom (eV) -4.269

Lattice Parameters (basic)

a, b, c (Å): 6.822 6.822 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.896 6.896 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br6Sc2
Property Value
Band gap 3.54 eV
E-fermi -5.640 eV
Vacuum level 1.387 eV
VBM -5.978 eV
CBM -2.438 eV
Work function 7.026 eV
Direct gap No

Density of States (DOS)

Br6Sc2



Electronic band structure with SOC (PBE+SOC)

Br6Sc2
Property Value
Band gap 3.39 eV
E-fermi -5.462 eV
VBM -5.822 eV
CBM -2.434 eV
Free energy (eV) -34.321
Free energy / atom (eV) -4.290

Vacuum potential

Br6Sc2
Property Value
Band gap 3.54 eV
E-fermi -5.640 eV
Vacuum level 1.387 eV
VBM -5.978 eV
CBM -2.438 eV
Work function 7.026 eV

Elastic constant

Cij (N/m) xx yy xy
xx 19.524 6.165 -0.000
yy 6.165 19.524 0.000
xy -0.000 0.000 6.679
Phonon mode at Γ point (THz)
-0.006
-0.003
-0.002
1.432
1.432
1.670
1.914
2.366
2.366
2.499
3.251
3.251
3.444
3.444
3.528
3.528
4.540
4.623
4.691
5.399
5.399
7.092
7.092
8.855

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1185