Final Magnetic Moment5.003 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-2.932 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 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. |
Density6.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa2NbFeO6 |
Band Gap1.691 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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
sign indicates spin ↑ ↓
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> | 209.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 169.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 209.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 89.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 329.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 253.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 239.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 169.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 239.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 239.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 359.2 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 299.3 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 329.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 209.5 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 269.1 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 209.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 119.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 269.4 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 239.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 209.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 269.4 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 169.1 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 179.4 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 169.1 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 253.7 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 269.4 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 1> | 269.1 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 239.5 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 269.4 |
C (mp-66) | <1 0 0> | <0 0 1> | 149.7 |
WSe2 (mp-1821) | <0 0 1> | <1 0 1> | 269.1 |
WSe2 (mp-1821) | <1 1 1> | <1 0 1> | 89.7 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 209.5 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 146.5 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 329.2 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 89.8 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 269.4 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 149.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 329.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 119.7 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 119.7 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 209.5 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 119.7 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 209.5 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 169.1 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 239.5 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 239.5 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 269.1 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 119.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 149.7 |
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 |
---|---|---|---|
BaTiO3 (mp-5933) | 0.1564 | 0.008 | 3 |
RbZnF3 (mp-4975) | 0.1711 | 0.000 | 3 |
SrTiO3 (mp-776018) | 0.1491 | 0.039 | 3 |
RbMgF3 (mp-541813) | 0.1991 | 0.000 | 3 |
BaTcO3 (mp-555174) | 0.1833 | 0.000 | 3 |
Ba2InIrO6 (mp-638553) | 0.2270 | 0.000 | 4 |
Ba3Cr2WO9 (mp-559226) | 0.1905 | 0.000 | 4 |
Ba2InRuO6 (mp-616601) | 0.2292 | 0.000 | 4 |
Ba2NiOsO6 (mp-540694) | 0.1988 | 0.000 | 4 |
Ba2NiTeO6 (mp-19011) | 0.2578 | 0.000 | 4 |
Fe2O3 (mp-1068212) | 0.6517 | 0.838 | 2 |
Nd2O3 (mp-33029) | 0.6579 | 0.930 | 2 |
Fe4P (mp-20885) | 0.6570 | 0.698 | 2 |
Ni4O (mp-1094082) | 0.6579 | 1.525 | 2 |
Ni4N (mp-1094090) | 0.6579 | 0.074 | 2 |
Na3Ca7Ti7Nb3O30 (mp-695506) | 0.5115 | 0.065 | 5 |
K2Na6V5(MoO8)3 (mp-1099629) | 0.5355 | 0.123 | 5 |
K3Na5V2(MoO4)6 (mp-1076484) | 0.5353 | 0.091 | 5 |
Ba3Sr5Co2(CuO4)6 (mp-1076137) | 0.5326 | 0.053 | 5 |
Ba2Sr2Co(CuO4)3 (mp-1099763) | 0.5310 | 0.068 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Ba_sv Nb_pv Fe_pv O |
Final Energy/Atom-7.4487 eV |
Corrected Energy-244.3016 eV
-244.3016 eV = -223.4613 eV (uncorrected energy) - 12.6412 eV (MP Anion Correction) - 8.1990 eV (MP Advanced 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)