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-1.318 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. |
Density2.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.794 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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
SiC (mp-8062) | <1 1 0> | <0 0 1> | 161.9 |
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 |
---|---|---|---|
Zr(TeCl6)2 (mp-569684) | 0.1773 | 0.000 | 3 |
Mo(SeCl6)2 (mp-568726) | 0.1560 | 0.032 | 3 |
Os(SeCl6)2 (mp-582444) | 0.1777 | 0.000 | 3 |
Re(SeCl6)2 (mp-652695) | 0.1841 | 0.004 | 3 |
Zr(SeCl6)2 (mp-570544) | 0.0963 | 0.000 | 3 |
KAsOF4 (mp-17539) | 0.5974 | 0.000 | 4 |
TeAs(SeF3)2 (mp-651161) | 0.6378 | 0.109 | 4 |
SbBr(OF3)2 (mp-572526) | 0.6368 | 0.000 | 4 |
AsS3(ClF2)3 (mp-23112) | 0.5707 | 0.044 | 4 |
AsS3(ClF2)3 (mp-562439) | 0.5677 | 0.044 | 4 |
TcCl4 (mp-27780) | 0.5449 | 0.000 | 2 |
TeI4 (mp-651155) | 0.5447 | 0.002 | 2 |
TcBr4 (mp-570480) | 0.5349 | 0.023 | 2 |
AuF5 (mp-30103) | 0.5251 | 0.000 | 2 |
OsBr4 (mp-28301) | 0.5263 | 0.000 | 2 |
Te4As2S(OF6)2 (mp-557791) | 0.7424 | 0.111 | 5 |
HfMo2Se8(Cl7O)2 (mp-629742) | 0.7249 | 0.026 | 5 |
ZrMo2Se8(Cl7O)2 (mp-565934) | 0.7312 | 0.015 | 5 |
FeH12Pt(ClO)6 (mp-605175) | 0.7074 | 0.000 | 5 |
Te2As2Se8S(OF6)2 (mp-557236) | 0.7412 | 0.075 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Se Cl |
Final Energy/Atom-3.4512 eV |
Corrected Energy-118.2717 eV
Uncorrected energy = -103.5357 eV
Composition-based energy adjustment (-0.614 eV/atom x 24.0 atoms) = -14.7360 eV
Corrected energy = -118.2717 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)