Final Magnetic Moment9.441 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 / Atom0.411 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.686 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. |
Density5.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe2P + Fe |
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 MauguinPm3m [221] |
Hall-P 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%)
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 0> | 169.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 193.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 266.3 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 256.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 48.4 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 171.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 154.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 217.9 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 207.6 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 217.9 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 121.1 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 217.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 154.1 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 207.6 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 266.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 314.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 273.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 34.2 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 118.6 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 169.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 89.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 217.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 291.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 217.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 85.6 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 207.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 96.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 217.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 169.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 137.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 308.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 154.1 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 207.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 217.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 24.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 34.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 48.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 171.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 17.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 29.7 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 355.8 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 273.9 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 119.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 85.6 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 169.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 17.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 24.2 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 29.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 217.9 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 217.9 |
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 |
---|---|---|---|
RbCuF3 (mp-554601) | 0.0026 | 0.008 | 3 |
TiPbO3 (mp-19845) | 0.0040 | 0.041 | 3 |
BaIrO3 (mp-5660) | 0.0035 | 0.143 | 3 |
SrTcO3 (mp-1068333) | 0.0035 | 0.000 | 3 |
CeGaO3 (mp-1002100) | 0.0024 | 0.225 | 3 |
La2ReNiO6 (mp-1078601) | 0.0056 | 0.288 | 4 |
Cs2LiYCl6 (mp-567652) | 0.0043 | 0.000 | 4 |
Sr2GaSbO6 (mp-6065) | 0.0042 | 0.039 | 4 |
Ba2YbSbO6 (mp-14223) | 0.0056 | 1.747 | 4 |
Ba2NbFeO6 (mp-1096853) | 0.0056 | 2.749 | 4 |
Ba3Sb2 (mp-1013582) | 0.0056 | 0.409 | 2 |
Ba3P2 (mp-1013551) | 0.0056 | 0.446 | 2 |
Nd2O3 (mp-33029) | 0.0056 | 0.929 | 2 |
La2O3 (mp-33032) | 0.0056 | 0.891 | 2 |
Ni4O (mp-1094082) | 0.0056 | 1.732 | 2 |
BaLaMgBiO6 (mp-41414) | 0.0477 | 0.096 | 5 |
BaLaMgNbO6 (mp-39288) | 0.0702 | 0.090 | 5 |
SrLaNbZnO6 (mp-41918) | 0.0655 | 0.126 | 5 |
SrLaMnCoO6 (mp-40761) | 0.0393 | 0.247 | 5 |
Sr6Ca2MnFe7O24 (mp-1075969) | 0.0457 | 0.021 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7364 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv P |
Final Energy/Atom-7.4472 eV |
Corrected Energy-37.2360 eV
Uncorrected energy = -37.2360 eV
Corrected energy = -37.2360 eV
|
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)