Final Magnetic Moment0.488 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.072 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.810 eVThe 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. |
Density3.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnS |
Band Gap0.000 eVIn 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. |
Hermann MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
Crystal Systemhexagonal |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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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 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BeSiN2 (mp-7913) | 0.0942 | 0.000 | 3 |
LiInSe2 (mp-20310) | 0.1278 | 0.001 | 3 |
MgSnN2 (mp-1029791) | 0.0713 | 0.000 | 3 |
ZnSnN2 (mp-1029469) | 0.0862 | 0.000 | 3 |
Zn2SbN3 (mp-1029334) | 0.1380 | 0.004 | 3 |
LiCo7O7F (mp-764039) | 0.2451 | 0.061 | 4 |
LiCo5O5F (mp-764225) | 0.2780 | 0.069 | 4 |
Li2ZnSnS4 (mp-555186) | 0.2008 | 0.000 | 4 |
ZnGaNO (mp-558481) | 0.2632 | 0.058 | 4 |
ZnGa3N3O (mp-555777) | 0.2901 | 0.025 | 4 |
CuH (mp-24093) | 0.0126 | 0.062 | 2 |
InN (mp-22205) | 0.0109 | 0.000 | 2 |
AgI (mp-22894) | 0.0090 | 0.001 | 2 |
ZnO (mp-2133) | 0.0054 | 0.000 | 2 |
AgH (mp-1096804) | 0.0116 | 0.134 | 2 |
Ge (mp-1007760) | 0.1259 | 0.121 | 1 |
Si (mp-165) | 0.1331 | 0.011 | 1 |
C (mp-611426) | 0.2948 | 0.146 | 1 |
C (mp-47) | 0.1400 | 0.162 | 1 |
Ge (mp-1091415) | 0.3010 | 0.008 | 1 |
Explore more synthesis descriptions for materials of composition MnS.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv S |
Final Energy/Atom-6.3896 eV |
Corrected Energy-26.8852 eV
-26.8852 eV = -25.5583 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)
|
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)