Cl2Hf2N2

MatHub2d-1327-Cl2Hf2N2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 2.14
Free energy (eV) -51.445
Free energy / atom (eV) -8.574

Lattice Parameters (basic)

a, b, c (Å): 3.504 4.159 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.493 4.140 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl2Hf2N2
Property Value
Band gap 2.14 eV
E-fermi -3.675 eV
Vacuum level 2.166 eV
VBM -3.917 eV
CBM -1.777 eV
Work function 5.841 eV
Direct gap Yes

Density of States (DOS)

Cl2Hf2N2



Electronic band structure with SOC (PBE+SOC)

Cl2Hf2N2
Property Value
Band gap 2.16 eV
E-fermi -3.569 eV
VBM -3.928 eV
CBM -1.772 eV
Free energy (eV) -52.729
Free energy / atom (eV) -8.788

Vacuum potential

Cl2Hf2N2
Property Value
Band gap 2.14 eV
E-fermi -3.675 eV
Vacuum level 2.166 eV
VBM -3.917 eV
CBM -1.777 eV
Work function 5.841 eV

Elastic constant

Cij (N/m) xx yy xy
xx 150.494 38.280 0.000
yy 38.280 147.349 0.000
xy 0.000 0.000 70.097
Phonon mode at Γ point (THz)
-0.004
-0.003
-0.001
2.352
2.615
3.692
3.883
4.030
4.392
4.645
8.727
8.854
11.940
12.626
13.759
18.210
18.409
19.933

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-151