Li2Rb2Se2

MatHub2d-1808-Li2Rb2Se2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 1.40
Free energy (eV) -19.577
Free energy / atom (eV) -3.263

Lattice Parameters (basic)

a, b, c (Å): 4.484 4.484 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.522 4.522 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Li2Rb2Se2
Property Value
Band gap 1.40 eV
E-fermi -1.185 eV
Vacuum level 0.773 eV
VBM -1.501 eV
CBM -0.100 eV
Work function 1.958 eV
Direct gap Yes

Density of States (DOS)

Li2Rb2Se2



Electronic band structure with SOC (PBE+SOC)

Li2Rb2Se2
Property Value
Band gap 1.27 eV
E-fermi -1.148 eV
VBM -1.368 eV
CBM -0.095 eV
Free energy (eV) -19.666
Free energy / atom (eV) -3.278

Vacuum potential

Li2Rb2Se2
Property Value
Band gap 1.40 eV
E-fermi -1.185 eV
Vacuum level 0.773 eV
VBM -1.501 eV
CBM -0.100 eV
Work function 1.958 eV

Elastic constant

Cij (N/m) xx yy xy
xx 33.495 1.285 0.000
yy 1.285 33.495 0.000
xy 0.000 0.000 17.126
Phonon mode at Γ point (THz)
-0.017
-0.017
-0.003
1.681
1.681
1.821
2.895
2.895
3.023
3.434
3.434
3.573
7.831
7.831
8.709
9.242
9.242
11.068

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-9065