Final Magnetic Moment5.000 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-1.524 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.255 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. |
Density8.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi2O3 + Fe2O3 |
Band Gap0.037 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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Group4/mmm |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.000 | 107.7 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.001 | 107.7 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 1> | 0.002 | 53.9 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.003 | 26.9 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.004 | 77.7 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.006 | 44.0 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.007 | 62.2 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.007 | 31.1 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.012 | 107.7 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.015 | 197.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.015 | 87.9 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.015 | 279.8 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.018 | 77.7 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.020 | 197.9 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.020 | 139.9 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.031 | 188.5 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.032 | 233.2 |
CsI (mp-614603) | <1 1 1> | <1 1 1> | 0.033 | 107.7 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.033 | 87.9 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.034 | 62.2 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.035 | 77.7 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 0.049 | 197.9 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.064 | 241.9 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.072 | 80.8 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.077 | 197.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.078 | 139.9 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.080 | 242.4 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.080 | 131.9 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.082 | 62.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.092 | 107.7 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.107 | 44.0 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.125 | 77.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.132 | 175.9 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.139 | 87.9 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.140 | 219.9 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 0.144 | 131.9 |
NdGaO3 (mp-3196) | <1 0 1> | <1 1 1> | 0.149 | 53.9 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.149 | 197.9 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.150 | 186.6 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.150 | 171.0 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.151 | 171.0 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.152 | 139.9 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.159 | 155.5 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 0.166 | 279.8 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.169 | 295.4 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.172 | 139.9 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.174 | 175.9 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 0.175 | 263.8 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.180 | 310.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.181 | 77.7 |
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 |
---|---|---|---|
KAgF3 (mp-13819) | 0.0082 | 0.002 | 3 |
KHgF3 (mp-7483) | 0.0060 | 0.000 | 3 |
TlIO3 (mp-546200) | 0.0072 | 0.244 | 3 |
YbAlO3 (mp-758371) | 0.0062 | 0.001 | 3 |
BaIrO3 (mp-5660) | 0.0090 | 0.143 | 3 |
La2ReNiO6 (mp-1078601) | 0.0097 | 0.288 | 4 |
Ba2VFeO6 (mp-1096778) | 0.0097 | 2.272 | 4 |
Sr2GaSbO6 (mp-6065) | 0.0095 | 0.039 | 4 |
Cs2NaLaBr6 (mp-1079096) | 0.0091 | 0.007 | 4 |
Ba2NbFeO6 (mp-1096853) | 0.0097 | 2.945 | 4 |
Ca3Sb2 (mp-1013546) | 0.0097 | 0.421 | 2 |
Ba3Sb2 (mp-1013582) | 0.0097 | 0.416 | 2 |
Ca3Bi2 (mp-1013735) | 0.0097 | 0.363 | 2 |
Ba3N2 (mp-1013528) | 0.0097 | 0.683 | 2 |
Sr3N2 (mp-1013529) | 0.0097 | 0.558 | 2 |
BaLaMgBiO6 (mp-41414) | 0.0454 | 0.096 | 5 |
BaLaMgNbO6 (mp-39288) | 0.0639 | 0.090 | 5 |
SrLaNbZnO6 (mp-41918) | 0.0627 | 0.126 | 5 |
SrLaMnCoO6 (mp-40761) | 0.0371 | 0.253 | 5 |
Sr6Ca2MnFe7O24 (mp-1075969) | 0.0443 | 0.021 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7320 | 0.065 | 6 |
Explore more synthesis descriptions for materials of composition FeBiO3.
Text computed by synthesisproject.org.
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Fe_pv Bi O |
Final Energy/Atom-5.9965 eV |
Corrected Energy-69.6446 eV
-69.6446 eV = -59.9648 eV (uncorrected energy) - 5.4660 eV (MP Advanced Correction) - 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)