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-0.913 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. |
Density4.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.314 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
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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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 157.2 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 173.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 157.2 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 157.2 |
Au (mp-81) | <1 0 0> | <0 0 1> | 157.2 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 157.2 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 157.2 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 166.1 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 157.2 |
MgF2 (mp-1249) | <1 0 0> | <1 0 -1> | 173.7 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 157.2 |
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 |
---|---|---|---|
VOF3 (mp-764398) | 0.4306 | 0.058 | 3 |
Zr2TeBr12 (mp-28672) | 0.4345 | 0.000 | 3 |
Mo(SeCl6)2 (mp-568726) | 0.5551 | 0.032 | 3 |
Zr(SeCl6)2 (mp-570544) | 0.5851 | 0.000 | 3 |
Ni(ClO)2 (mp-1079447) | 0.5490 | 0.188 | 3 |
RbAsOF4 (mp-17337) | 0.6554 | 0.000 | 4 |
KAsOF4 (mp-17539) | 0.6335 | 0.000 | 4 |
CsAsOF4 (mp-562403) | 0.6902 | 0.000 | 4 |
BaCaCoF7 (mvc-10630) | 0.7247 | 0.052 | 4 |
BaCaMnF7 (mvc-10628) | 0.7330 | 0.178 | 4 |
TcCl4 (mp-27780) | 0.2073 | 0.000 | 2 |
ZrCl4 (mp-569175) | 0.2002 | 0.000 | 2 |
ZrI4 (mp-571235) | 0.0655 | 0.000 | 2 |
HfCl4 (mp-29422) | 0.1945 | 0.000 | 2 |
TiI4 (mp-541013) | 0.1417 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv I |
Final Energy/Atom-4.1241 eV |
Corrected Energy-82.4811 eV
-82.4811 eV = -82.4811 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)