Rb4Te2

MatHub2d-1669-Rb4Te2

Basic properties

Property Value
Space group (51, 'Pmma')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.54
Free energy (eV) -14.322
Free energy / atom (eV) -2.387

Lattice Parameters (basic)

a, b, c (Å): 9.821 5.210 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 9.918 5.338 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Rb4Te2
Property Value
Band gap 0.54 eV
E-fermi -1.112 eV
Vacuum level 0.421 eV
VBM -1.357 eV
CBM -0.814 eV
Work function 1.533 eV
Direct gap Yes

Density of States (DOS)

Rb4Te2



Electronic band structure with SOC (PBE+SOC)

Rb4Te2
Property Value
Band gap 0.40 eV
E-fermi -1.017 eV
VBM -1.219 eV
CBM -0.818 eV
Free energy (eV) -14.630
Free energy / atom (eV) -2.438

Vacuum potential

Rb4Te2
Property Value
Band gap 0.54 eV
E-fermi -1.112 eV
Vacuum level 0.421 eV
VBM -1.357 eV
CBM -0.814 eV
Work function 1.533 eV

Elastic constant

Cij (N/m) xx yy xy
xx 13.567 1.996 0.000
yy 1.996 8.681 0.000
xy 0.000 0.000 2.347
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-19991