material

MnS
ID:

mp-2562
DOI:

10.17188/1200816

Tags: Manganese sulfide Manganese sulfide - gamma

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
-0.931 eV

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

Energy Above Hull / Atom
0.018 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
3.39 g/cm3

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

Decomposes To
MnS
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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
Crystal System
hexagonal

Band Structure

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

sign indicates spin ↑ ↓

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]
ZnO (mp-2133) <0 0 1> <0 0 1> 0.000 121.8
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.000 108.2
CdS (mp-672) <1 0 0> <1 1 0> 0.002 86.2
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.002 94.7
Ni (mp-23) <1 1 1> <0 0 1> 0.011 257.1
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.013 216.5
Al2O3 (mp-1143) <1 0 1> <1 0 1> 0.014 198.3
MgO (mp-1265) <1 1 1> <0 0 1> 0.016 94.7
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.017 283.3
LiAlO2 (mp-3427) <1 1 1> <1 1 1> 0.018 271.1
C (mp-48) <0 0 1> <0 0 1> 0.020 162.3
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.022 99.6
Ag (mp-124) <1 0 0> <1 0 0> 0.024 224.0
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.027 94.7
SiC (mp-7631) <1 0 0> <1 0 1> 0.028 141.6
Te2W (mp-22693) <1 0 1> <1 0 0> 0.028 99.6
AlN (mp-661) <0 0 1> <0 0 1> 0.028 162.3
YVO4 (mp-19133) <0 0 1> <1 0 1> 0.030 311.6
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.034 311.6
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.035 199.1
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.037 284.1
InSb (mp-20012) <1 1 0> <1 0 1> 0.039 311.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.039 175.9
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.041 216.5
CdTe (mp-406) <1 1 0> <1 0 1> 0.041 311.6
MgO (mp-1265) <1 1 0> <1 1 1> 0.041 180.7
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.041 243.5
TbScO3 (mp-31119) <0 1 1> <1 1 1> 0.045 271.1
Te2W (mp-22693) <0 1 1> <0 0 1> 0.046 175.9
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.051 129.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.051 162.3
PbS (mp-21276) <1 1 0> <0 0 1> 0.053 202.9
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.054 225.9
AlN (mp-661) <1 0 1> <1 0 1> 0.055 198.3
Au (mp-81) <1 0 0> <1 0 0> 0.056 224.0
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.058 216.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.058 273.8
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.060 273.8
AlN (mp-661) <1 1 0> <1 1 1> 0.060 135.6
Mg (mp-153) <1 0 1> <1 0 0> 0.072 74.7
YAlO3 (mp-3792) <1 0 0> <1 0 1> 0.075 198.3
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> 0.075 283.3
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.075 216.5
GdScO3 (mp-5690) <0 1 1> <1 1 1> 0.075 271.1
DyScO3 (mp-31120) <0 1 1> <1 1 1> 0.076 271.1
MoS2 (mp-1434) <1 0 1> <1 0 0> 0.077 273.8
ZnO (mp-2133) <1 1 1> <1 0 0> 0.079 224.0
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.079 174.2
LiF (mp-1138) <1 1 0> <1 1 0> 0.080 258.7
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.081 226.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
83 52 47 0 0 -0
52 83 47 0 0 0
47 47 86 0 0 0
0 0 0 15 0 0
0 0 0 0 15 0
-0 0 0 0 0 15
Compliance Tensor Sij (10-12Pa-1)
22.1 -10.2 -6.6 0 0 0
-10.2 22.1 -6.6 0 0 0
-6.6 -6.6 18.9 0 0 0
0 0 0 66.2 0 0
0 0 0 0 66.2 0
0 0 0 0 0 64.6
Shear Modulus GV
16 GPa
Bulk Modulus KV
60 GPa
Shear Modulus GR
16 GPa
Bulk Modulus KR
60 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
60 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.38

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2GeSe4 (mvc-16079) 0.1776 0.003 4
CoSi(CuS2)2 (mp-11769) 0.1727 0.074 4
FeSi(CuSe2)2 (mp-1025510) 0.1738 0.055 4
FeCu2GeS4 (mp-22053) 0.1729 0.041 4
CoCu2GeS4 (mp-6498) 0.1728 0.061 4
MgTe (mp-1039) 0.0258 0.000 2
LiBr (mp-976280) 0.0245 0.000 2
LiI (mp-570935) 0.0239 0.000 2
CdSe (mp-1070) 0.0249 0.001 2
CoO (mp-19128) 0.0156 0.007 2
LiInSe2 (mp-20310) 0.0921 0.001 3
BC2N (mp-30148) 0.1640 0.542 3
BeSiN2 (mp-7913) 0.0741 0.000 3
InAgTe2 (mp-22386) 0.1640 0.000 3
InAgSe2 (mp-20554) 0.1613 0.000 3
Ge (mp-1007760) 0.0494 0.020 1
C (mp-47) 0.0604 0.160 1
C (mp-611426) 0.1215 0.145 1
C (mp-569517) 0.1298 0.145 1
Si (mp-165) 0.0534 0.011 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
50
U Values
--
Pseudopotentials
VASP PAW: Mn_pv S
Final Energy/Atom
-7.2427 eV
Corrected Energy
-30.2976 eV
-30.2976 eV = -28.9707 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 44765
  • 643455
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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)