Ru2Te4

MatHub2d-1686-Ru2Te4

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.78
Free energy (eV) -25.503
Free energy / atom (eV) -4.251

Lattice Parameters (basic)

a, b, c (Å): 6.144 3.815 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 6.121 3.806 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Ru2Te4
Property Value
Band gap 0.78 eV
E-fermi -1.919 eV
Vacuum level 2.619 eV
VBM -2.201 eV
CBM -1.425 eV
Work function 4.538 eV
Direct gap No

Density of States (DOS)

Ru2Te4



Electronic band structure with SOC (PBE+SOC)

Ru2Te4
Property Value
Band gap 0.60 eV
E-fermi -1.749 eV
VBM -2.029 eV
CBM -1.426 eV
Free energy (eV) -26.203
Free energy / atom (eV) -4.367

Vacuum potential

Ru2Te4
Property Value
Band gap 0.78 eV
E-fermi -1.919 eV
Vacuum level 2.619 eV
VBM -2.201 eV
CBM -1.425 eV
Work function 4.538 eV

Elastic constant

Cij (N/m) xx yy xy
xx 80.321 22.079 0.000
yy 22.079 76.205 0.000
xy 0.000 0.000 30.827
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 78.56 76.71 1.28 -10.50 -364.53 -3.06
electron -0.80 -0.86 472.73 208.57

Other Properties

Property Value
from where c2db-1925