I4Re2

MatHub2d-1592-I4Re2

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic Yes
Band gap (PBE) (eV) 0.43
Free energy (eV) -22.379
Free energy / atom (eV) -3.730

Lattice Parameters (basic)

a, b, c (Å): 6.690 4.154 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 6.674 4.149 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

I4Re2
Property Value
Band gap 0.43 eV
E-fermi -1.449 eV
Vacuum level 2.250 eV
VBM -1.663 eV
CBM -1.229 eV
Work function 3.698 eV
Direct gap No

Density of States (DOS)

I4Re2



Vacuum potential

I4Re2
Property Value
Band gap 0.43 eV
E-fermi -1.449 eV
Vacuum level 2.250 eV
VBM -1.663 eV
CBM -1.229 eV
Work function 3.698 eV

Elastic constant

Cij (N/m) xx yy xy
xx 28.129 12.617 -0.000
yy 12.617 70.166 0.000
xy -0.000 0.000 -1.219
Phonon mode at Γ point (THz)
-1.545
-0.002
-0.002
0.001
1.835
2.680
2.975
3.191
3.235
3.328
3.506
3.680
3.855
4.157
4.257
4.329
4.547
4.629

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1908