Final Magnetic Moment1.002 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-2.982 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.109 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. |
Density5.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBaPr2O4 + BaO2 |
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 MauguinImma [74] |
Hall-I 2b 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 249.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 176.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 166.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 41.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 207.8 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 72.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 279.3 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 58.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 215.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 215.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 332.4 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 249.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 293.7 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 117.5 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 235.0 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 72.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 236.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 177.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 332.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 166.2 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 176.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 83.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 58.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 207.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 41.6 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 293.7 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 215.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 207.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 176.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 176.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 176.2 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 290.9 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 207.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 207.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 41.6 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 58.7 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 143.9 |
BN (mp-984) | <0 0 1> | <1 0 1> | 288.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 83.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 215.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 144.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 332.4 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 293.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 279.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 166.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 72.0 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 143.9 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 176.2 |
CdTe (mp-406) | <1 1 1> | <0 1 0> | 293.7 |
TeO2 (mp-2125) | <0 1 0> | <1 1 1> | 279.3 |
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 |
---|---|---|---|
BaTbO3 (mp-5735) | 0.3419 | 0.089 | 3 |
CaZrO3 (mp-776024) | 0.2980 | 0.025 | 3 |
CaTiO3 (mp-556003) | 0.3197 | 0.011 | 3 |
EuFeO3 (mp-1011260) | 0.3370 | 0.039 | 3 |
SrZrO3 (mp-1080575) | 0.2956 | 0.006 | 3 |
Ca2VWO6 (mvc-5870) | 0.3264 | 0.051 | 4 |
Ca2MoWO6 (mvc-5988) | 0.4589 | 0.030 | 4 |
Sr2TaInO6 (mp-1078748) | 0.4286 | 0.000 | 4 |
Sr2GdRuO6 (mp-1080787) | 0.4107 | 0.000 | 4 |
Ca2CrWO6 (mvc-16529) | 0.2962 | 0.034 | 4 |
Pb3O4 (mp-636813) | 0.7108 | 0.038 | 2 |
Mn5O8 (mp-18922) | 0.7156 | 0.009 | 2 |
Mn5O8 (mp-715008) | 0.7173 | 0.009 | 2 |
NaNd3Ti3MnO12 (mp-694881) | 0.4624 | 0.152 | 5 |
Na5Ce3Ti6Nb2O24 (mp-691045) | 0.3941 | 0.000 | 5 |
Sr5La3Mn4(WO6)4 (mp-694898) | 0.4789 | 0.038 | 5 |
SrLiPrTeO6 (mp-39144) | 0.4783 | 0.023 | 5 |
CaLaMnFeO6 (mp-41963) | 0.5602 | 0.057 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Pr_3 O |
Final Energy/Atom-6.8692 eV |
Corrected Energy-72.9060 eV
-72.9060 eV = -68.6922 eV (uncorrected energy) - 4.2137 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)