Mn2S4

MatHub2d-1611-Mn2S4

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic Yes
Band gap (PBE) (eV) 0.11
Free energy (eV) -32.688
Free energy / atom (eV) -5.448

Lattice Parameters (basic)

a, b, c (Å): 5.565 3.281 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 6.022 3.477 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Mn2S4
Property Value
Band gap 0.11 eV
E-fermi -3.866 eV
Vacuum level 2.212 eV
VBM -3.923 eV
CBM -3.812 eV
Work function 6.078 eV
Direct gap No

Density of States (DOS)

Mn2S4



Electronic band structure with SOC (PBE+SOC)

Mn2S4
Property Value
Band gap 0.09 eV
E-fermi -3.879 eV
VBM -3.922 eV
CBM -3.830 eV
Free energy (eV) -32.718
Free energy / atom (eV) -5.453

Vacuum potential

Mn2S4
Property Value
Band gap 0.11 eV
E-fermi -3.866 eV
Vacuum level 2.212 eV
VBM -3.923 eV
CBM -3.812 eV
Work function 6.078 eV

Elastic constant

Cij (N/m) xx yy xy
xx 20.135 -60.890 0.000
yy -60.890 164.729 0.000
xy 0.000 0.000 20.192
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1878