O4Ru2

MatHub2d-1638-O4Ru2

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.32
Free energy (eV) -37.120
Free energy / atom (eV) -6.187

Lattice Parameters (basic)

a, b, c (Å): 4.791 3.086 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.776 3.084 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

O4Ru2
Property Value
Band gap 0.32 eV
E-fermi -5.052 eV
Vacuum level 1.843 eV
VBM -5.209 eV
CBM -4.890 eV
Work function 6.894 eV
Direct gap Yes

Density of States (DOS)

O4Ru2



Electronic band structure with SOC (PBE+SOC)

O4Ru2
Property Value
Band gap 0.20 eV
E-fermi -5.089 eV
VBM -5.189 eV
CBM -4.987 eV
Free energy (eV) -37.399
Free energy / atom (eV) -6.233

Vacuum potential

O4Ru2
Property Value
Band gap 0.32 eV
E-fermi -5.052 eV
Vacuum level 1.843 eV
VBM -5.209 eV
CBM -4.890 eV
Work function 6.894 eV

Elastic constant

Cij (N/m) xx yy xy
xx 139.597 47.897 0.000
yy 47.897 179.465 -0.000
xy 0.000 -0.000 54.762
Phonon mode at Γ point (THz)

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 143.58 172.69 5.10 4.06 -75.59 -155.39
electron -3.26 -1.38 16.60 398.51

Other Properties

Property Value
from where c2db-1922