Br2Sr1

MatHub2d-192-Br2Sr1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 4.38
Free energy (eV) -10.942
Free energy / atom (eV) -3.647

Lattice Parameters (basic)

a, b, c (Å): 4.389 4.389 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.389 4.389 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br2Sr1
Property Value
Band gap 4.38 eV
E-fermi -5.762 eV
Vacuum level 1.453 eV
VBM -6.093 eV
CBM -1.716 eV
Work function 7.215 eV
Direct gap No

Density of States (DOS)

Br2Sr1



Electronic band structure with SOC (PBE+SOC)

Br2Sr1
Property Value
Band gap 4.32 eV
E-fermi -5.740 eV
VBM -6.047 eV
CBM -1.723 eV
Free energy (eV) -11.082
Free energy / atom (eV) -3.694

Vacuum potential

Br2Sr1
Property Value
Band gap 4.38 eV
E-fermi -5.762 eV
Vacuum level 1.453 eV
VBM -6.093 eV
CBM -1.716 eV
Work function 7.215 eV

Elastic constant

Cij (N/m) xx yy xy
xx 21.660 9.644 0.000
yy 9.644 21.660 0.000
xy 0.000 0.000 6.008
Phonon mode at Γ point (THz)
-0.001
-0.001
-0.001
1.749
1.749
3.506
3.506
3.945
5.313

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 20.93 20.88 2.50 2.37 -0.17 -0.19
electron -1.99 -1.93 62.34 66.28

Other Properties

Property Value
from where c2db-1062