Br2Ru1

MatHub2d-185-Br2Ru1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.20
Free energy (eV) -10.289
Free energy / atom (eV) -3.430

Lattice Parameters (basic)

a, b, c (Å): 3.780 3.780 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.784 3.784 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br2Ru1
Property Value
Band gap 2.20 eV
E-fermi -3.584 eV
Vacuum level 1.735 eV
VBM -3.865 eV
CBM -1.670 eV
Work function 5.319 eV
Direct gap No

Density of States (DOS)

Br2Ru1



Electronic band structure with SOC (PBE+SOC)

Br2Ru1
Property Value
Band gap 2.17 eV
E-fermi -3.574 eV
VBM -3.843 eV
CBM -1.668 eV
Free energy (eV) -10.492
Free energy / atom (eV) -3.497

Vacuum potential

Br2Ru1
Property Value
Band gap 2.20 eV
E-fermi -3.584 eV
Vacuum level 1.735 eV
VBM -3.865 eV
CBM -1.670 eV
Work function 5.319 eV

Elastic constant

Cij (N/m) xx yy xy
xx 56.808 16.264 -0.000
yy 16.264 56.808 0.000
xy -0.000 0.000 20.272
Phonon mode at Γ point (THz)
-0.006
-0.006
-0.002
4.102
4.131
4.131
4.836
5.921
5.921

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 53.94 53.93 -2.07 -1.98 -51.29 -56.39
electron -2.91 -2.39 37.42 55.47

Other Properties

Property Value
from where c2db-929