P4

MatHub2d-1911-P4

Basic properties

Property Value
Space group (53, 'Pmna')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.92
Free energy (eV) -21.458
Free energy / atom (eV) -5.364

Lattice Parameters (basic)

a, b, c (Å): 3.322 4.579 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.302 4.622 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

P4
Property Value
Band gap 0.92 eV
E-fermi -2.962 eV
Vacuum level 1.800 eV
VBM -3.201 eV
CBM -2.286 eV
Work function 4.763 eV
Direct gap Yes

Density of States (DOS)

P4



Electronic band structure with SOC (PBE+SOC)

P4
Property Value
Band gap 0.92 eV
E-fermi -2.953 eV
VBM -3.196 eV
CBM -2.281 eV
Free energy (eV) -21.459
Free energy / atom (eV) -5.365

Vacuum potential

P4
Property Value
Band gap 0.92 eV
E-fermi -2.962 eV
Vacuum level 1.800 eV
VBM -3.201 eV
CBM -2.286 eV
Work function 4.763 eV

Elastic constant

Cij (N/m) xx yy xy
xx 102.791 17.111 -0.000
yy 17.111 24.254 -0.000
xy -0.000 -0.000 22.622
Phonon mode at Γ point (THz)
-0.000
-0.000
-0.000
4.183
5.642
6.714
10.311
12.433
12.673
12.809
13.521
13.756

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-5983