Ru2Se4

MatHub2d-1684-Ru2Se4

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.06
Free energy (eV) -27.795
Free energy / atom (eV) -4.632

Lattice Parameters (basic)

a, b, c (Å): 5.792 3.595 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 5.765 3.583 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Ru2Se4
Property Value
Band gap 1.06 eV
E-fermi -3.086 eV
Vacuum level 2.080 eV
VBM -3.321 eV
CBM -2.265 eV
Work function 5.165 eV
Direct gap No

Density of States (DOS)

Ru2Se4



Electronic band structure with SOC (PBE+SOC)

Ru2Se4
Property Value
Band gap 1.01 eV
E-fermi -3.002 eV
VBM -3.295 eV
CBM -2.285 eV
Free energy (eV) -28.156
Free energy / atom (eV) -4.693

Vacuum potential

Ru2Se4
Property Value
Band gap 1.06 eV
E-fermi -3.086 eV
Vacuum level 2.080 eV
VBM -3.321 eV
CBM -2.265 eV
Work function 5.165 eV

Elastic constant

Cij (N/m) xx yy xy
xx 94.395 27.883 0.000
yy 27.883 90.618 0.000
xy 0.000 0.000 38.045
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-1924