Cl9Mo2Rb3

MatHub2d-525-Cl9Mo2Rb3

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 1.45
Free energy (eV) -56.273
Free energy / atom (eV) -4.020

Lattice Parameters (basic)

a, b, c (Å): 7.048 7.048 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.243 7.243 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cl9Mo2Rb3
Property Value
Band gap 1.45 eV
E-fermi -2.757 eV
Vacuum level 2.076 eV
VBM -3.017 eV
CBM -1.567 eV
Work function 4.833 eV
Direct gap No

Density of States (DOS)

Cl9Mo2Rb3



Electronic band structure with SOC (PBE+SOC)

Cl9Mo2Rb3
Property Value
Band gap 1.42 eV
E-fermi -2.619 eV
VBM -3.013 eV
CBM -1.589 eV
Free energy (eV) -56.567
Free energy / atom (eV) -4.041

Vacuum potential

Cl9Mo2Rb3
Property Value
Band gap 1.45 eV
E-fermi -2.757 eV
Vacuum level 2.076 eV
VBM -3.017 eV
CBM -1.567 eV
Work function 4.833 eV

Elastic constant

Cij (N/m) xx yy xy
xx 19.765 8.432 -0.000
yy 8.432 19.765 -0.000
xy -0.000 -0.000 5.667
Phonon mode at Γ point (THz)
-2.206
-0.010
-0.010
-0.002
0.595
0.847
0.847
1.063
1.063
1.298
1.298
1.356
1.415
1.681
1.684
1.684
1.793
1.793
2.272
3.560
3.560
3.992
4.029
4.029
4.146
4.146
4.625
4.699
4.809
4.809
5.748
5.748
6.287
7.457
7.457
8.193
8.193
8.566
8.970
9.028
9.081
9.081

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-20035