Br6Sc2

MatHub2d-250-Br6Sc2

Basic properties

Property Value
Space group (189, 'P-62m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 3.00
Free energy (eV) -33.442
Free energy / atom (eV) -4.180

Lattice Parameters (basic)

a, b, c (Å): 7.121 7.121 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.211 7.211 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br6Sc2
Property Value
Band gap 3.00 eV
E-fermi -5.418 eV
Vacuum level 1.293 eV
VBM -5.762 eV
CBM -2.764 eV
Work function 6.712 eV
Direct gap Yes

Density of States (DOS)

Br6Sc2



Electronic band structure with SOC (PBE+SOC)

Br6Sc2
Property Value
Band gap 3.03 eV
E-fermi -5.356 eV
VBM -5.760 eV
CBM -2.731 eV
Free energy (eV) -33.610
Free energy / atom (eV) -4.201

Vacuum potential

Br6Sc2
Property Value
Band gap 3.00 eV
E-fermi -5.418 eV
Vacuum level 1.293 eV
VBM -5.762 eV
CBM -2.764 eV
Work function 6.712 eV

Elastic constant

Cij (N/m) xx yy xy
xx 19.632 2.813 0.000
yy 2.813 19.632 0.000
xy 0.000 0.000 8.410
Phonon mode at Γ point (THz)
-0.822
-0.004
-0.004
0.007
0.941
1.122
1.122
2.861
2.914
2.914
3.036
3.036
3.340
3.340
3.623
3.623
4.739
5.035
5.068
5.472
5.472
7.309
7.309
9.252

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1314