Final Magnetic Moment0.999 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.492 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. |
Density6.98 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 MauguinR3c [167] |
Hall-R 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 280.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 280.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 280.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 280.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 132.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 132.9 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 162.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 93.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 93.4 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 0 0> | 132.9 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 280.3 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 280.3 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 1> | 162.4 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 132.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 280.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 132.9 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 93.4 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 132.9 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 280.3 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 280.3 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 280.3 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 280.3 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 280.3 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 93.4 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 280.3 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 265.7 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 280.3 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 280.3 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 93.4 |
Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 280.3 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 280.3 |
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 |
---|---|---|---|
Ba4PtO6 (mp-8727) | 0.0831 | 0.000 | 3 |
Ba4PdO6 (mp-782050) | 0.0831 | 0.000 | 3 |
Ba4ZrO6 (mp-769391) | 0.1431 | 0.054 | 3 |
Rb6Br4O (mp-30005) | 0.1165 | 0.000 | 3 |
Ba4HfO6 (mp-756014) | 0.1389 | 0.063 | 3 |
Ba3NaIrO6 (mp-9746) | 0.2491 | 0.000 | 4 |
Ba3NaRuO6 (mp-9745) | 0.2314 | 0.000 | 4 |
KRb3CdCl6 (mp-570158) | 0.3002 | 0.000 | 4 |
Sr3CdPtO6 (mp-10392) | 0.3084 | 0.000 | 4 |
Sr3CdIrO6 (mp-15269) | 0.2970 | 0.000 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Ir O |
Final Energy/Atom-6.3093 eV |
Corrected Energy-147.2317 eV
-147.2317 eV = -138.8042 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)
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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)