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-2.234 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. |
Density2.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.397 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 MauguinI41/acd [142] |
HallI 4bw 2aw 1bw |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 133.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 133.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 133.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 133.7 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 133.7 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 133.7 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 133.7 |
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(PS3)2 (mp-8203) | 0.3811 | 0.000 | 3 |
U(PS3)2 (mp-20326) | 0.3736 | 0.000 | 3 |
Sr(AlCl4)2 (mp-30024) | 0.3785 | 0.000 | 3 |
Ca(AlCl4)2 (mp-570703) | 0.0896 | 0.000 | 3 |
Th(PS3)2 (mp-14249) | 0.3656 | 0.000 | 3 |
BaP2(HO)4 (mp-642646) | 0.5416 | 0.000 | 4 |
LiEu(SO4)2 (mp-621928) | 0.4185 | 0.000 | 4 |
SrTlPS4 (mp-17090) | 0.5359 | 0.000 | 4 |
KY(PSe3)2 (mp-571057) | 0.4936 | 0.000 | 4 |
TlPPbS4 (mp-510646) | 0.5045 | 0.000 | 4 |
InI2 (mp-29312) | 0.5800 | 0.000 | 2 |
InBr2 (mp-568108) | 0.6640 | 0.000 | 2 |
GaBr2 (mp-650841) | 0.5875 | 0.011 | 2 |
GaCl2 (mp-568848) | 0.6115 | 0.000 | 2 |
GaBr2 (mp-28384) | 0.4964 | 0.000 | 2 |
KCaNd(PO4)2 (mp-676934) | 0.5853 | 0.000 | 5 |
K2HoPWO8 (mp-565678) | 0.4592 | 0.000 | 5 |
K2YbMoPO8 (mp-565817) | 0.5119 | 0.000 | 5 |
K2BiMoPO8 (mp-566924) | 0.4675 | 0.000 | 5 |
K2BiPWO8 (mp-566769) | 0.4596 | 0.001 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 Al Cl |
Final Energy/Atom-3.9672 eV |
Corrected Energy-174.5577 eV
-174.5577 eV = -174.5577 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)