Final Magnetic Moment0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-1.314 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.613 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. |
Density3.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe2O3 + O2 |
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 MauguinR3m [166] |
Hall-R 3 2" |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 101.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 218.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 101.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 147.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 124.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 249.1 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 86.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 272.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 210.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 54.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 163.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 338.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 54.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 342.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 280.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 70.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 147.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 147.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 171.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 146.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 264.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 296.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 334.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 280.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 70.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 147.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 249.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 211.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 225.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 218.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 215.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 311.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 342.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 280.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 70.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 163.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 338.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 54.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 163.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 155.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 194.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 101.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 194.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 163.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 210.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 163.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 272.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 194.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 311.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 218.0 |
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 |
---|---|---|---|
Mn5Cr3O16 (mp-771053) | 0.1194 | 0.115 | 3 |
TiMn2O6 (mp-775831) | 0.1106 | 0.085 | 3 |
Mn3CuO8 (mp-771841) | 0.0966 | 0.062 | 3 |
Mn2CrO6 (mp-775006) | 0.0955 | 0.085 | 3 |
Mn3CrO8 (mp-773365) | 0.1067 | 0.057 | 3 |
CaNiWO6 (mvc-14986) | 0.5579 | 0.303 | 4 |
Ti2Mn3Cr3O16 (mp-771540) | 0.5458 | 0.084 | 4 |
Mn3Cr3(WO8)2 (mp-778921) | 0.5517 | 0.103 | 4 |
LiV3(OF3)2 (mp-766156) | 0.5069 | 0.082 | 4 |
Mn3Cr3(TeO8)2 (mp-772458) | 0.5626 | 0.082 | 4 |
WO2 (mp-540010) | 0.0873 | 0.424 | 2 |
MnO2 (mp-714873) | 0.0692 | 0.020 | 2 |
CuO2 (mp-703914) | 0.0820 | 0.162 | 2 |
CuO2 (mp-25378) | 0.0608 | 0.162 | 2 |
TiO2 (mvc-12939) | 0.0777 | 0.153 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Fe_pv O |
Final Energy/Atom-5.7189 eV |
Corrected Energy-21.2942 eV
-21.2942 eV = -17.1566 eV (uncorrected energy) - 2.7330 eV (MP Advanced Correction) - 1.4046 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)