Ru2Se6

MatHub2d-1685-Ru2Se6

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.48
Free energy (eV) -33.888
Free energy / atom (eV) -4.236

Lattice Parameters (basic)

a, b, c (Å): 7.192 3.568 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 7.271 3.558 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Ru2Se6
Property Value
Band gap 0.48 eV
E-fermi -2.187 eV
Vacuum level 2.169 eV
VBM -2.463 eV
CBM -1.981 eV
Work function 4.356 eV
Direct gap No

Density of States (DOS)

Ru2Se6



Electronic band structure with SOC (PBE+SOC)

Ru2Se6
Property Value
Band gap 0.47 eV
E-fermi -2.219 eV
VBM -2.455 eV
CBM -1.980 eV
Free energy (eV) -34.299
Free energy / atom (eV) -4.287

Vacuum potential

Ru2Se6
Property Value
Band gap 0.48 eV
E-fermi -2.187 eV
Vacuum level 2.169 eV
VBM -2.463 eV
CBM -1.981 eV
Work function 4.356 eV

Elastic constant

Cij (N/m) xx yy xy
xx 16.141 5.071 -0.000
yy 5.071 75.391 -0.000
xy -0.000 -0.000 10.925
Phonon mode at Γ point (THz)
-0.005
-0.003
-0.002
0.911
1.758
1.852
2.109
3.338
3.506
3.560
4.141
4.180
4.594
5.004
5.026
5.420
6.626
6.774
6.847
7.280
7.290
7.441
8.888
8.978

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1789