Br2H2Sr2

MatHub2d-1742-Br2H2Sr2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 4.33
Free energy (eV) -21.601
Free energy / atom (eV) -3.600

Lattice Parameters (basic)

a, b, c (Å): 4.066 4.066 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.105 4.105 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br2H2Sr2
Property Value
Band gap 4.33 eV
E-fermi -4.499 eV
Vacuum level 1.820 eV
VBM -4.811 eV
CBM -0.481 eV
Work function 6.319 eV
Direct gap No

Density of States (DOS)

Br2H2Sr2



Vacuum potential

Br2H2Sr2
Property Value
Band gap 4.33 eV
E-fermi -4.499 eV
Vacuum level 1.820 eV
VBM -4.811 eV
CBM -0.481 eV
Work function 6.319 eV

Elastic constant

Cij (N/m) xx yy xy
xx 50.950 4.174 0.000
yy 4.174 50.950 0.000
xy 0.000 0.000 17.135
Phonon mode at Γ point (THz)
-0.004
-0.004
-0.002
1.796
1.796
1.998
3.072
3.072
3.563
3.566
3.566
4.499
22.321
22.321
24.453
26.247
26.247
30.384

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-8927