Final Magnetic Moment4.095 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-2.620 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.019 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. |
Density3.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBaV2(P2O7)2 + Ba2P2O7 + H2O |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 236.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 236.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 236.5 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 315.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 78.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 236.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 236.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 315.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 315.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 78.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 315.4 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 315.4 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 78.8 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 78.8 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 236.5 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 78.8 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 236.5 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 315.4 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 236.5 |
TiO2 (mp-390) | <1 1 0> | <0 0 1> | 157.7 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 236.5 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 315.4 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 236.5 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 315.4 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 78.8 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 157.7 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 157.7 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 157.7 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 236.5 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 315.4 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 78.8 |
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 |
---|
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Ba_sv V_pv P H O |
Final Energy/Atom-6.8725 eV |
Corrected Energy-603.3249 eV
Uncorrected energy = -563.5489 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Composition-based energy adjustment (-1.700 eV/atom x 4.0 atoms) = -6.8000 eV
Corrected energy = -603.3249 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)