Final Magnetic Moment0.000 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-1.153 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density5.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTa2Br5 + BiBr3 + Ta2O5 + Bi |
Band Gap0.727 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 MauguinP4/mnc [128] |
Hall-P 4 2n |
Point Group4/mmm |
Crystal Systemtetragonal |
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 |
---|---|---|---|
Sb2OF8 (mp-758899) | 0.6593 | 0.044 | 3 |
NbCl3O (mp-27815) | 0.6602 | 0.008 | 3 |
WCl3O (mp-565978) | 0.6553 | 0.245 | 3 |
NbCl3O (mp-556422) | 0.6399 | 0.000 | 3 |
YFe3F15 (mvc-6574) | 0.6453 | 0.135 | 3 |
HgC2(SN)2 (mp-610992) | 0.6539 | 0.235 | 4 |
VTe4Cl4O (mp-699570) | 0.6028 | 0.171 | 4 |
Nb2Te4Cl10O (mp-555641) | 0.5575 | 0.008 | 4 |
Ta2Te4Br10O (mp-560333) | 0.5773 | 0.001 | 4 |
Re2Te4Cl22O (mp-653823) | 0.6531 | 0.045 | 4 |
AlF3 (mp-635425) | 0.7490 | 0.272 | 2 |
VF4 (mp-765216) | 0.7002 | 0.156 | 2 |
Mn2F7 (mp-765269) | 0.6718 | 0.032 | 2 |
H2RuC3(ClO2)2 (mp-758659) | 0.6665 | 0.052 | 5 |
RbCdC3(SN)3 (mp-540654) | 0.6039 | 0.111 | 5 |
Te3W2Se4(Cl4O)2 (mp-566902) | 0.5209 | 0.054 | 5 |
Rb2MnH2OF5 (mp-25565) | 0.7171 | 0.000 | 5 |
Rb2FeH2C5(N3O)2 (mp-735584) | 0.7241 | 0.442 | 6 |
K3HRhC5N5O (mp-697108) | 0.7485 | 0.099 | 6 |
K2H2OsCCl5O2 (mp-774223) | 0.6027 | 0.028 | 6 |
K2H4PtC6S6(N3O)2 (mp-696056) | 0.7344 | 0.212 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv Bi Br O |
Final Energy/Atom-5.1001 eV |
Corrected Energy-652.9098 eV
Uncorrected energy = -612.0138 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-0.534 eV/atom x 56.0 atoms) = -29.9040 eV
Corrected energy = -652.9098 eV
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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)