Li2Rb2S2

MatHub2d-1807-Li2Rb2S2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 1.30
Free energy (eV) -20.861
Free energy / atom (eV) -3.477

Lattice Parameters (basic)

a, b, c (Å): 4.285 4.285 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.319 4.319 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Li2Rb2S2
Property Value
Band gap 1.30 eV
E-fermi -1.049 eV
Vacuum level 0.801 eV
VBM -1.299 eV
CBM 0.000 eV
Work function 1.850 eV
Direct gap Yes

Density of States (DOS)

Li2Rb2S2



Electronic band structure with SOC (PBE+SOC)

Li2Rb2S2
Property Value
Band gap 1.28 eV
E-fermi -0.926 eV
VBM -1.240 eV
CBM 0.045 eV
Free energy (eV) -20.916
Free energy / atom (eV) -3.486

Vacuum potential

Li2Rb2S2
Property Value
Band gap 1.30 eV
E-fermi -1.049 eV
Vacuum level 0.801 eV
VBM -1.299 eV
CBM 0.000 eV
Work function 1.850 eV

Elastic constant

Cij (N/m) xx yy xy
xx 37.636 1.290 0.000
yy 1.290 37.636 0.000
xy 0.000 0.000 19.229
Phonon mode at Γ point (THz)
-0.013
-0.009
-0.009
1.793
1.793
2.055
3.742
3.742
4.277
5.500
5.500
5.863
8.570
8.570
9.207
10.001
10.001
12.435

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-9059