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-0.371 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.136 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. |
Density9.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBPd2 + YPd3 |
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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 287.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 143.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 287.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 203.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 215.6 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 203.3 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 71.9 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 124.5 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 287.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 215.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 101.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 143.7 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 248.9 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 287.4 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 287.4 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 71.9 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 101.6 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 71.9 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 101.6 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 215.6 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 287.4 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 203.3 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 287.4 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 101.6 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 124.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 71.9 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 101.6 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 143.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 101.6 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 287.4 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 287.4 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 203.3 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 124.5 |
C (mp-48) | <1 0 0> | <1 0 0> | 287.4 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 124.5 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 287.4 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 287.4 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 287.4 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 124.5 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 71.9 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 215.6 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 287.4 |
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 |
---|---|---|---|
DyAlO3 (mp-984723) | 0.0000 | 0.142 | 3 |
CaSnO3 (mp-7986) | 0.0000 | 0.195 | 3 |
Gd3InC (mp-20501) | 0.0000 | 1.891 | 3 |
CaTiO3 (mp-5827) | 0.0000 | 0.064 | 3 |
KCrO3 (mp-1076732) | 0.0000 | 0.390 | 3 |
Ba2VFeO6 (mp-1096778) | 0.0000 | 2.272 | 4 |
Ba2ScSbO6 (mp-20709) | 0.0000 | 2.196 | 4 |
Ba2YbSbO6 (mp-14223) | 0.0000 | 1.747 | 4 |
Ba2YSbO6 (mp-14226) | 0.0000 | 2.082 | 4 |
Ba2NbFeO6 (mp-1096853) | 0.0000 | 2.749 | 4 |
Ca3Bi2 (mp-1013735) | 0.0000 | 0.366 | 2 |
Mn4N (mp-505622) | 0.0000 | 0.000 | 2 |
Ba3N2 (mp-1013528) | 0.0000 | 0.683 | 2 |
Ba3P2 (mp-1013551) | 0.0000 | 0.446 | 2 |
Sr3Bi2 (mp-1013587) | 0.0000 | 0.373 | 2 |
BaLaMgBiO6 (mp-41414) | 0.0488 | 0.096 | 5 |
BaLaMgNbO6 (mp-39288) | 0.0712 | 0.090 | 5 |
SrLaNbZnO6 (mp-41918) | 0.0665 | 0.126 | 5 |
SrLaMnCoO6 (mp-40761) | 0.0404 | 0.247 | 5 |
Sr6Ca2MnFe7O24 (mp-1075969) | 0.0482 | 0.021 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7380 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv B Pd |
Final Energy/Atom-5.9767 eV |
Corrected Energy-59.7670 eV
Uncorrected energy = -59.7670 eV
Corrected energy = -59.7670 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)