Final Magnetic Moment2.000 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-0.830 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. |
Density2.92 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 MauguinFdd2 [43] |
HallF 2 2d |
Point Groupmm2 |
Crystal Systemorthorhombic |
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 |
---|---|---|---|
Zr(TeCl6)2 (mp-569684) | 0.1576 | 0.000 | 3 |
Mo(SeCl6)2 (mp-568726) | 0.1330 | 0.032 | 3 |
Re(SeCl6)2 (mp-652695) | 0.1063 | 0.004 | 3 |
Te2MoCl12 (mp-541756) | 0.1874 | 0.013 | 3 |
Hf(SeCl6)2 (mp-571313) | 0.1777 | 0.000 | 3 |
KAsOF4 (mp-17539) | 0.5790 | 0.000 | 4 |
SbBr(OF3)2 (mp-572526) | 0.5975 | 0.000 | 4 |
Te3WICl6 (mp-617352) | 0.5934 | 0.032 | 4 |
AsS3(ClF2)3 (mp-23112) | 0.5098 | 0.044 | 4 |
AsS3(ClF2)3 (mp-562439) | 0.5127 | 0.044 | 4 |
TeI4 (mp-651155) | 0.5240 | 0.002 | 2 |
TcBr4 (mp-570480) | 0.5595 | 0.023 | 2 |
AuF5 (mp-30103) | 0.5018 | 0.000 | 2 |
UCl5 (mp-570989) | 0.5556 | 0.009 | 2 |
OsBr4 (mp-28301) | 0.5582 | 0.000 | 2 |
Te4As2S(OF6)2 (mp-557791) | 0.7046 | 0.111 | 5 |
HfMo2Se8(Cl7O)2 (mp-629742) | 0.6730 | 0.026 | 5 |
ZrMo2Se8(Cl7O)2 (mp-565934) | 0.6787 | 0.015 | 5 |
FeH12Pt(ClO)6 (mp-605175) | 0.6953 | 0.000 | 5 |
Te2As2Se8S(OF6)2 (mp-557236) | 0.7259 | 0.075 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Os_pv Se Cl |
Final Energy/Atom-3.0479 eV |
Corrected Energy-106.1733 eV
Uncorrected energy = -91.4373 eV
Composition-based energy adjustment (-0.614 eV/atom x 24.0 atoms) = -14.7360 eV
Corrected energy = -106.1733 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)