material

MnS

ID:

mp-1783

DOI:

10.17188/1192718


Tags: Manganese sulfide Manganese sulfide - HT, beta

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
AFM
Formation Energy / Atom
-0.949 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
3.41 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
F43m [216]
Hall
F 4 2 3
Point Group
3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.000 153.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.001 153.1
LiF (mp-1138) <1 1 0> <1 1 0> 0.001 259.8
KCl (mp-23193) <1 1 0> <1 1 0> 0.002 173.2
KCl (mp-23193) <1 1 1> <1 1 1> 0.002 212.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.002 153.1
Mg (mp-153) <1 1 1> <1 1 0> 0.003 303.1
C (mp-48) <1 0 0> <1 1 0> 0.003 173.2
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.004 61.2
Cu (mp-30) <1 1 1> <1 1 1> 0.004 159.1
Ni (mp-23) <1 0 0> <1 0 0> 0.010 61.2
GaN (mp-804) <0 0 1> <1 0 0> 0.010 214.3
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.011 244.9
BN (mp-984) <0 0 1> <1 1 1> 0.011 212.1
Au (mp-81) <1 1 1> <1 1 1> 0.012 212.1
TiO2 (mp-390) <0 0 1> <1 0 0> 0.012 244.9
Mg (mp-153) <1 1 0> <1 1 0> 0.012 86.6
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.013 214.3
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.014 153.1
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.014 30.6
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.015 159.1
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.015 43.3
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.016 53.0
GaN (mp-804) <1 1 1> <1 1 0> 0.024 303.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.029 153.1
CsI (mp-614603) <1 0 0> <1 0 0> 0.030 61.2
C (mp-66) <1 1 0> <1 1 0> 0.031 346.3
CsI (mp-614603) <1 1 0> <1 1 0> 0.032 86.6
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.033 275.5
GaP (mp-2490) <1 0 0> <1 0 0> 0.036 30.6
SiC (mp-7631) <0 0 1> <1 1 1> 0.036 159.1
GaP (mp-2490) <1 1 0> <1 1 0> 0.038 43.3
GaP (mp-2490) <1 1 1> <1 1 1> 0.039 53.0
SiC (mp-11714) <0 0 1> <1 1 1> 0.040 159.1
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.042 30.6
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.044 303.1
GaSb (mp-1156) <1 0 0> <1 0 0> 0.045 153.1
Ag (mp-124) <1 1 1> <1 1 1> 0.046 212.1
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.049 214.3
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.051 214.3
GaN (mp-804) <1 1 0> <1 1 0> 0.053 86.6
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.054 159.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.062 30.6
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.063 129.9
WS2 (mp-224) <0 0 1> <1 0 0> 0.066 214.3
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.067 214.3
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.067 214.3
PbSe (mp-2201) <1 0 0> <1 0 0> 0.068 153.1
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.069 259.8
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.071 153.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
67 51 51 0 0 0
51 67 51 0 0 0
51 51 67 0 0 0
0 0 0 23 0 0
0 0 0 0 23 0
0 0 0 0 0 23
Compliance Tensor Sij (10-12Pa-1)
44.5 -19.3 -19.3 0 0 0
-19.3 44.5 -19.3 0 0 0
-19.3 -19.3 44.5 0 0 0
0 0 0 43.4 0 0
0 0 0 0 43.4 0
0 0 0 0 0 43.4
Shear Modulus GV
17 GPa
Bulk Modulus KV
56 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
56 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
56 GPa
Elastic Anisotropy
1.54
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
32
U Values
--
Pseudopotentials
VASP PAW: Mn_pv S
Final Energy/Atom
-7.2606 eV
Corrected Energy
-30.3692 eV
-30.3692 eV = -29.0423 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 76205
  • 643454
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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)