Final Magnetic Moment11.942 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-0.977 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.013 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. |
Density3.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnS2 |
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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 1> | 160.8 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 262.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 278.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 262.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 278.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 185.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 262.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 278.5 |
Al (mp-134) | <1 1 1> | <1 0 0> | 278.5 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 278.5 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 262.6 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 185.7 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 131.3 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 160.8 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 262.6 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 278.5 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 278.5 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 131.3 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 278.5 |
NaCl (mp-22862) | <1 1 1> | <1 0 0> | 278.5 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 185.7 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 262.6 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 262.6 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 262.6 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 0> | 262.6 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 131.3 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 185.7 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 262.6 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 131.3 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 160.8 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 160.8 |
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 |
---|---|---|---|
CaNiWO6 (mvc-14986) | 0.6009 | 0.293 | 4 |
LiSmAlF6 (mp-8315) | 0.5476 | 0.248 | 4 |
NaLa6OsI12 (mp-569905) | 0.5297 | 0.000 | 4 |
SrLiNiF6 (mp-559663) | 0.6126 | 0.000 | 4 |
SrLa6OsI12 (mp-567419) | 0.5931 | 0.000 | 4 |
CoSe2 (mvc-11438) | 0.0764 | 0.037 | 2 |
FeS2 (mvc-13558) | 0.1209 | 0.248 | 2 |
FeS2 (mvc-11411) | 0.1041 | 0.258 | 2 |
CrSe2 (mvc-13180) | 0.1343 | 0.031 | 2 |
CdCl2 (mp-22881) | 0.1341 | 0.000 | 2 |
CaPbI4 (mp-753670) | 0.1327 | 0.000 | 3 |
CaPbI4 (mp-754540) | 0.2079 | 0.001 | 3 |
Li2UBr6 (mp-675438) | 0.1726 | 0.000 | 3 |
BiTeCl (mp-28944) | 0.1819 | 0.000 | 3 |
Li2UBr6 (mp-531472) | 0.1610 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points32 |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv S |
Final Energy/Atom-6.3395 eV |
Corrected Energy-81.3818 eV
-81.3818 eV = -76.0741 eV (uncorrected energy) - 5.3077 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)