Final Magnetic Moment0.021 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.809 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density7.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTaSe2 |
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 MauguinP63/m [176] |
Hall-P 6c |
Point Group6/m |
Crystal Systemhexagonal |
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%)
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb9IrSe20 (mp-675290) | 0.4975 | 0.043 | 3 |
Nb15IrS32 (mp-675380) | 0.4493 | 0.042 | 3 |
Te3W2S (mp-1028755) | 0.5494 | 0.083 | 3 |
Te4Mo3S2 (mp-1025937) | 0.5499 | 0.071 | 3 |
Te4W3S2 (mp-1025587) | 0.5510 | 0.093 | 3 |
Te6Mo3WS2 (mp-1030333) | 0.5461 | 0.095 | 4 |
Te3MoWS (mp-1029952) | 0.5469 | 0.103 | 4 |
Te6MoW3S2 (mp-1028767) | 0.5440 | 0.108 | 4 |
Te3MoWS (mp-1028643) | 0.5448 | 0.103 | 4 |
Te4Mo2WS2 (mp-1025910) | 0.5483 | 0.121 | 4 |
NbSe2 (mp-643063) | 0.5376 | 0.018 | 2 |
TaSe2 (mp-501) | 0.5290 | 0.013 | 2 |
TaSe2 (mp-13870) | 0.5291 | 0.010 | 2 |
TaSe2 (mp-542495) | 0.2381 | 0.004 | 2 |
NbSe2 (mp-571270) | 0.5357 | 0.017 | 2 |
Te4Mo3W(SeS)2 (mp-1030332) | 0.5560 | 0.083 | 5 |
Te4Mo3W(SeS)2 (mp-1027351) | 0.5525 | 0.118 | 5 |
Te2MoWSeS (mp-1029015) | 0.5587 | 0.106 | 5 |
Te2Mo3W(Se2S)2 (mp-1027137) | 0.5579 | 0.103 | 5 |
Te2MoWSeS (mp-1027074) | 0.5533 | 0.119 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv Se |
Final Energy/Atom-7.0924 eV |
Corrected Energy-1106.4157 eV
-1106.4157 eV = -1106.4157 eV (uncorrected energy)
|
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)