F2Hg2

MatHub2d-1767-F2Hg2

Basic properties

Property Value
Space group (123, 'P4/mmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 2.57
Free energy (eV) -7.049
Free energy / atom (eV) -1.762

Lattice Parameters (basic)

a, b, c (Å): 3.835 3.835 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.835 3.835 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

F2Hg2
Property Value
Band gap 2.57 eV
E-fermi -8.206 eV
Vacuum level 1.740 eV
VBM -8.507 eV
CBM -5.934 eV
Work function 9.946 eV
Direct gap Yes

Density of States (DOS)

F2Hg2



Electronic band structure with SOC (PBE+SOC)

F2Hg2
Property Value
Band gap 2.58 eV
E-fermi -8.241 eV
VBM -8.488 eV
CBM -5.905 eV
Free energy (eV) -7.589
Free energy / atom (eV) -1.897

Vacuum potential

F2Hg2
Property Value
Band gap 2.57 eV
E-fermi -8.206 eV
Vacuum level 1.740 eV
VBM -8.507 eV
CBM -5.934 eV
Work function 9.946 eV

Elastic constant

Cij (N/m) xx yy xy
xx 4.763 0.450 0.000
yy 0.450 4.763 0.000
xy 0.000 0.000 0.465
Phonon mode at Γ point (THz)
-0.692
-0.692
-0.088
-0.088
-0.000
0.862
0.862
2.993
2.993
4.769
17.316
17.350

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-28153