Br2O2Ru2

MatHub2d-1243-Br2O2Ru2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic Yes
Band gap (PBE) (eV) 0.86
Free energy (eV) -28.946
Free energy / atom (eV) -4.824

Lattice Parameters (basic)

a, b, c (Å): 3.538 3.801 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.464 4.020 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br2O2Ru2
Property Value
Band gap 0.86 eV
E-fermi -2.739 eV
Vacuum level 2.553 eV
VBM -3.054 eV
CBM -2.197 eV
Work function 5.291 eV
Direct gap No

Density of States (DOS)

Br2O2Ru2



Electronic band structure with SOC (PBE+SOC)

Br2O2Ru2
Property Value
Band gap 0.91 eV
E-fermi -2.847 eV
VBM -3.115 eV
CBM -2.201 eV
Free energy (eV) -29.338
Free energy / atom (eV) -4.890

Vacuum potential

Br2O2Ru2
Property Value
Band gap 0.86 eV
E-fermi -2.739 eV
Vacuum level 2.553 eV
VBM -3.054 eV
CBM -2.197 eV
Work function 5.291 eV

Elastic constant

Cij (N/m) xx yy xy
xx 80.894 29.933 0.000
yy 29.933 112.171 0.000
xy 0.000 0.000 -11.598
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-326