Final Magnetic Moment0.001 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-1.479 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. |
Density10.70 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <1 1 1> | 188.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 217.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 108.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 217.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 188.7 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 217.9 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 154.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 108.9 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 108.9 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 154.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 188.7 |
C (mp-66) | <1 0 0> | <1 0 0> | 217.9 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 108.9 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 154.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 217.9 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 217.9 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 154.1 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 188.7 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 188.7 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 217.9 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 108.9 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 108.9 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 108.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 154.1 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 188.7 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 154.1 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 108.9 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 108.9 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 217.9 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 108.9 |
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 |
---|---|---|---|
Y2V2O7 (mvc-14513) | 0.0103 | 0.012 | 3 |
Er2Ti2O7 (mp-5889) | 0.0113 | 0.012 | 3 |
Pr2Ir2O7 (mp-558448) | 0.0134 | 0.000 | 3 |
Sm2Ru2O7 (mp-17113) | 0.0037 | 0.008 | 3 |
Ho2Ti2O7 (mp-33948) | 0.0142 | 0.018 | 3 |
Mn2Hg2SF6 (mp-600275) | 0.2003 | 0.465 | 4 |
Zn2Hg2OF6 (mp-17972) | 0.1914 | 0.000 | 4 |
Mn2Hg2SF6 (mp-556900) | 0.1831 | 0.465 | 4 |
Ni2Hg2OF6 (mp-540834) | 0.2771 | 0.000 | 4 |
Ca2Ta2O6F (mp-14560) | 0.1300 | 0.076 | 4 |
GdTi2CdO6F (mp-695048) | 0.2976 | 0.142 | 5 |
YbTi2CdO6F (mp-677010) | 0.2165 | 0.121 | 5 |
NdTi2CdO6F (mp-677732) | 0.2666 | 0.159 | 5 |
EuTi2CdO6F (mp-684730) | 0.2192 | 0.099 | 5 |
Ca2Nd2Nb3FeO14 (mp-40206) | 0.3432 | 0.111 | 5 |
NaYbTiNbO6F (mp-684861) | 0.5045 | 0.065 | 6 |
NaPrTiNbO6F (mp-42897) | 0.5552 | 0.035 | 6 |
NaEuTiNbO6F (mp-43048) | 0.4586 | 0.021 | 6 |
NaCeTiNbO6F (mp-43055) | 0.5311 | 0.039 | 6 |
NaNdTiNbO6F (mp-43134) | 0.5545 | 0.038 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi Ir O |
Final Energy/Atom-6.4947 eV |
Corrected Energy-152.5019 eV
Uncorrected energy = -142.8839 eV
Composition-based energy adjustment (-0.687 eV/atom x 14.0 atoms) = -9.6180 eV
Corrected energy = -152.5019 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)