Br2Pd1

MatHub2d-177-Br2Pd1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.00
Free energy (eV) -7.588
Free energy / atom (eV) -2.529

Lattice Parameters (basic)

a, b, c (Å): 3.904 3.904 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.865 3.865 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br2Pd1
Property Value
Band gap 0.00 eV
E-fermi -4.260 eV
Vacuum level 1.849 eV
VBM -4.531 eV
CBM -3.622 eV
Work function 6.109 eV
Direct gap No

Density of States (DOS)

Br2Pd1



Electronic band structure with SOC (PBE+SOC)

Br2Pd1
Property Value
Band gap 0.85 eV
E-fermi -4.268 eV
VBM -4.476 eV
CBM -3.631 eV
Free energy (eV) -7.688
Free energy / atom (eV) -2.563

Vacuum potential

Br2Pd1
Property Value
Band gap 0.00 eV
E-fermi -4.260 eV
Vacuum level 1.849 eV
VBM -4.531 eV
CBM -3.622 eV
Work function 6.109 eV

Elastic constant

Cij (N/m) xx yy xy
xx 10.900 14.626 -0.000
yy 14.626 10.900 -0.000
xy -0.000 -0.000 -1.863
Phonon mode at Γ point (THz)
-1.380
-1.380
-0.003
-0.003
0.001
3.906
4.415
4.498
4.498

Other Properties

Property Value
from where c2db-915