material

MnS
ID:

mp-2065
DOI:

10.17188/1195781

Tags: High pressure experimental phase Manganese sulfide - alpha Manganese sulfide Alabandite

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
-0.883 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
4.30 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 18007 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

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

X-Ray Diffraction

    Select radiation source:
  • 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]
LaF3 (mp-905) <0 0 1> <1 1 1> 0.000 45.5
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.001 181.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.001 181.9
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.002 111.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.004 236.3
Cu (mp-30) <1 0 0> <1 0 0> 0.005 26.3
Cu (mp-30) <1 1 0> <1 1 0> 0.005 37.1
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.005 45.5
Ni (mp-23) <1 0 0> <1 0 0> 0.006 210.0
Ni (mp-23) <1 1 0> <1 1 0> 0.006 297.0
Te2W (mp-22693) <1 1 0> <1 1 0> 0.008 111.4
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.008 131.3
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.009 52.5
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.011 210.0
AlN (mp-661) <0 0 1> <1 1 1> 0.012 136.4
Al (mp-134) <1 0 0> <1 0 0> 0.012 131.3
Au (mp-81) <1 1 0> <1 1 0> 0.013 74.3
Te2W (mp-22693) <1 1 1> <1 1 1> 0.016 227.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.016 131.3
GaAs (mp-2534) <1 0 0> <1 0 0> 0.021 131.3
CdS (mp-672) <1 1 0> <1 1 0> 0.021 148.5
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.028 185.6
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.028 111.4
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.031 183.8
GaTe (mp-542812) <1 0 1> <1 1 0> 0.034 297.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.035 131.3
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.035 105.0
GaN (mp-804) <1 0 1> <1 0 0> 0.035 288.8
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.035 181.9
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.036 148.5
BN (mp-984) <1 0 1> <1 0 0> 0.037 262.5
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.043 131.3
BaF2 (mp-1029) <1 0 0> <1 1 1> 0.043 318.3
CdS (mp-672) <0 0 1> <1 1 1> 0.044 45.5
Ag (mp-124) <1 1 0> <1 1 0> 0.044 74.3
CdS (mp-672) <1 0 0> <1 1 0> 0.044 259.9
Ge (mp-32) <1 0 0> <1 0 0> 0.052 131.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.053 236.3
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.053 334.2
Si (mp-149) <1 0 0> <1 0 0> 0.057 236.3
Si (mp-149) <1 1 0> <1 1 0> 0.058 334.2
NaCl (mp-22862) <1 0 0> <1 0 0> 0.059 131.3
Mg (mp-153) <0 0 1> <1 1 1> 0.066 181.9
InP (mp-20351) <1 1 1> <1 1 1> 0.067 181.9
InP (mp-20351) <1 1 0> <1 1 0> 0.068 148.5
SiC (mp-11714) <1 0 0> <1 0 0> 0.077 157.5
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.082 318.3
SiC (mp-7631) <1 0 0> <1 0 0> 0.084 236.3
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.084 131.3
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.085 272.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
109 29 29 0 0 0
29 109 29 0 0 0
29 29 109 0 0 0
0 0 0 39 0 0
0 0 0 0 39 0
0 0 0 0 0 39
Compliance Tensor Sij (10-12Pa-1)
10.4 -2.2 -2.2 0 0 0
-2.2 10.4 -2.2 0 0 0
-2.2 -2.2 10.4 0 0 0
0 0 0 25.6 0 0
0 0 0 0 25.6 0
0 0 0 0 0 25.6
Shear Modulus GV
39 GPa
Bulk Modulus KV
56 GPa
Shear Modulus GR
39 GPa
Bulk Modulus KR
56 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
56 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.22

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr4SO3 (mp-1079788) 0.0000 0.200 3
BaSr3O4 (mp-984729) 0.0000 0.044 3
ScH4Pd3 (mp-981386) 0.0000 0.037 3
Sr3CdO4 (mp-981103) 0.0000 0.019 3
SrCa3O4 (mp-978844) 0.0000 0.040 3
SmTe (mp-342) 0.0000 0.000 2
PuSb (mp-2566) 0.0000 0.000 2
ErSe (mp-2491) 0.0000 0.000 2
PuC (mp-280) 0.0000 0.117 2
HgTe (mp-1811) 0.0000 0.150 2
As (mp-10) 0.0000 0.112 1
Sc (mp-1008681) 0.0000 0.719 1
Ca (mp-10683) 0.0000 0.400 1
C (mp-998866) 0.0000 2.755 1
Sb (mp-133) 0.0000 0.051 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1007/s10854-015-2885-7
MnS thin films were deposited on well-cleaned glass substrates using NSP technique at 300C. The precursor solution was prepared by dissolving the aqueous solutions of 10ml of 0.25M manganese aceta [...]
10.1016/j.apcata.2007.12.008
Mesoporous silica (meso-SiO2) was used as a template for the MnS catalysts. The Pluronic non-ionic polyethylene oxide-(polypropylene oxide)-polyethylene oxide triblock copolymer (EO20PO69EO20, P123) [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition MnS.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Mn_pv S
Final Energy/Atom
-7.2000 eV
Corrected Energy
-30.1271 eV
-30.1271 eV = -28.8001 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 643435
  • 643456
  • 643434
  • 643453
  • 158649
  • 643451
  • 643443
  • 158651
  • 158652
  • 643446
  • 643450
  • 76204
  • 643444
  • 158647
  • 603118
  • 643437
  • 18007
  • 643445
  • 643439
  • 158650
  • 41331
  • 158648
  • 643436
  • 643438
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User remarks:
  • Manganese sulfide
  • Alabandite

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)