Br6Sr1Th1

MatHub2d-1293-Br6Sr1Th1

Basic properties

Property Value
Space group (25, 'Pmm2')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.84
Free energy (eV) -33.637
Free energy / atom (eV) -4.205

Lattice Parameters (basic)

a, b, c (Å): 4.219 9.287 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.261 9.400 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br6Sr1Th1
Property Value
Band gap 1.84 eV
E-fermi -4.540 eV
Vacuum level 2.199 eV
VBM -4.796 eV
CBM -2.957 eV
Work function 6.739 eV
Direct gap No

Density of States (DOS)

Br6Sr1Th1



Electronic band structure with SOC (PBE+SOC)

Br6Sr1Th1
Property Value
Band gap 1.76 eV
E-fermi -4.572 eV
VBM -4.795 eV
CBM -3.037 eV
Free energy (eV) -35.242
Free energy / atom (eV) -4.405

Vacuum potential

Br6Sr1Th1
Property Value
Band gap 1.84 eV
E-fermi -4.540 eV
Vacuum level 2.199 eV
VBM -4.796 eV
CBM -2.957 eV
Work function 6.739 eV

Elastic constant

Cij (N/m) xx yy xy
xx 32.130 8.277 -0.000
yy 8.277 30.696 -0.000
xy -0.000 -0.000 7.057
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6790