Final Magnetic Moment0.462 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-1.320 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
Crystal Systemcubic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
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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%)
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 |
---|---|---|---|
TbGaI (mp-1025099) | 0.3959 | 0.000 | 3 |
YGaI (mp-571210) | 0.4924 | 0.000 | 3 |
KSnAs (mp-3481) | 0.5692 | 0.000 | 3 |
NaSnP (mp-29529) | 0.5797 | 0.000 | 3 |
NaSnN (mp-12433) | 0.5995 | 0.062 | 3 |
Te2MoWSe2 (mp-1029259) | 0.7074 | 0.078 | 4 |
Te4Mo3WSe4 (mp-1029161) | 0.7073 | 0.091 | 4 |
Te4MoW3Se4 (mp-1028607) | 0.7072 | 0.105 | 4 |
Te2MoWSe2 (mp-1028597) | 0.7072 | 0.117 | 4 |
LiTi(SeO)2 (mp-1072633) | 0.6552 | 1.437 | 4 |
MoS2 (mvc-11780) | 0.3342 | 0.268 | 2 |
SnO2 (mvc-9648) | 0.6370 | 0.157 | 2 |
ZrN2 (mp-1008600) | 0.6225 | 1.186 | 2 |
TePt (mp-11693) | 0.6497 | 0.000 | 2 |
ZnO2 (mp-1094003) | 0.6184 | 0.566 | 2 |
Te4Mo3W(SeS)2 (mp-1030450) | 0.7211 | 0.082 | 5 |
Te4Mo3W(SeS)2 (mp-1030284) | 0.7210 | 0.098 | 5 |
Te2MoWSeS (mp-1029213) | 0.7207 | 0.083 | 5 |
Te4MoW3(SeS)2 (mp-1028626) | 0.7217 | 0.111 | 5 |
Te2MoWSeS (mp-1028471) | 0.7218 | 0.138 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pr_3 I |
Final Energy/Atom-3.9296 eV |
Corrected Energy-47.1557 eV
-47.1557 eV = -47.1557 eV (uncorrected energy)
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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)