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-3.067 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.048 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. |
Density5.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa2ZrO4 + BaO |
Band Gap2.799 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 |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 237.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 118.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 168.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 168.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 168.2 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 168.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 168.2 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 237.9 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 168.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 237.9 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 118.9 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 168.2 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 118.9 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 237.9 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 237.9 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 118.9 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 118.9 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 168.2 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 168.2 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 168.2 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 118.9 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 237.9 |
Si (mp-149) | <1 0 0> | <1 0 0> | 118.9 |
Si (mp-149) | <1 1 0> | <1 1 0> | 168.2 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 0> | 168.2 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 118.9 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 168.2 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 168.2 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 118.9 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 168.2 |
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 |
---|---|---|---|
Sc(VN)9 (mp-675671) | 0.6596 | 0.136 | 3 |
MnCd6O8 (mp-761295) | 0.3087 | 0.008 | 3 |
Ba6HfO8 (mp-755610) | 0.0829 | 0.064 | 3 |
Ca6HfO8 (mp-755421) | 0.6278 | 0.002 | 3 |
Li4V3O8 (mp-771788) | 0.6797 | 0.093 | 3 |
Li2Cr2SiO6 (mp-762403) | 0.6845 | 0.063 | 4 |
Li4Fe2SiO7 (mp-763637) | 0.7399 | 0.073 | 4 |
Li3Fe3SiO8 (mp-761991) | 0.6067 | 0.093 | 4 |
Li3Cr3SiO8 (mp-773368) | 0.6611 | 0.051 | 4 |
Li3Mn3TeO8 (mp-771851) | 0.7434 | 0.058 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Zr_sv O |
Final Energy/Atom-6.6689 eV |
Corrected Energy-105.6520 eV
-105.6520 eV = -100.0336 eV (uncorrected energy) - 5.6183 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)