Al1P1S4

MatHub2d-1111-Al1P1S4

Basic properties

Property Value
Space group (16, 'P222')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 2.73
Free energy (eV) -29.171
Free energy / atom (eV) -4.862

Lattice Parameters (basic)

a, b, c (Å): 5.071 5.706 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 6.008 5.693 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Al1P1S4
Property Value
Band gap 2.73 eV
E-fermi -4.721 eV
Vacuum level 1.170 eV
VBM -5.000 eV
CBM -2.273 eV
Work function 5.890 eV
Direct gap No

Density of States (DOS)

Al1P1S4



Electronic band structure with SOC (PBE+SOC)

Al1P1S4
Property Value
Band gap 2.73 eV
E-fermi -4.730 eV
VBM -5.010 eV
CBM -2.284 eV
Free energy (eV) -29.173
Free energy / atom (eV) -4.862

Vacuum potential

Al1P1S4
Property Value
Band gap 2.73 eV
E-fermi -4.721 eV
Vacuum level 1.170 eV
VBM -5.000 eV
CBM -2.273 eV
Work function 5.890 eV

Elastic constant

Cij (N/m) xx yy xy
xx 1.747 0.384 0.000
yy 0.384 51.746 -0.000
xy 0.000 -0.000 0.001
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6265