Final Magnetic Moment0.317 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-1.266 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.378 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. |
Density4.30 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 332.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 199.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 332.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 266.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 66.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 94.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 332.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 266.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 133.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 332.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 332.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 282.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 332.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 94.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 66.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 94.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 332.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 66.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 94.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 266.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 66.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 266.1 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 115.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 332.7 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 188.2 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 332.7 |
BN (mp-984) | <0 0 1> | <1 1 1> | 115.2 |
BN (mp-984) | <1 0 1> | <1 0 0> | 266.1 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 115.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 66.5 |
Al (mp-134) | <1 1 0> | <1 1 0> | 94.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 133.1 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 332.7 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 282.3 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 282.3 |
Al (mp-134) | <1 1 1> | <1 1 1> | 115.2 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 188.2 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 199.6 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 332.7 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 282.3 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 332.7 |
C (mp-66) | <1 0 0> | <1 0 0> | 332.7 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 133.1 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 94.1 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 332.7 |
LaF3 (mp-905) | <1 0 1> | <1 1 0> | 282.3 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 332.7 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 332.7 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 133.1 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 94.1 |
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 |
---|---|---|---|
Mn15NiO32 (mp-853227) | 0.1034 | 0.047 | 3 |
Mn3CoO8 (mp-761698) | 0.1105 | 0.177 | 3 |
Mn3NiO8 (mp-778304) | 0.0990 | 0.086 | 3 |
TiMn3O8 (mp-774302) | 0.1024 | 0.090 | 3 |
Mn15CrO32 (mp-771190) | 0.1008 | 0.049 | 3 |
CaNiWO6 (mvc-14986) | 0.5662 | 0.303 | 4 |
Ti2Mn3Cr3O16 (mp-771540) | 0.5590 | 0.084 | 4 |
Ti3Mn3Cr2O16 (mp-770915) | 0.5764 | 0.098 | 4 |
LiV3(OF3)2 (mp-766156) | 0.5077 | 0.082 | 4 |
Ti2Mn3Co3O16 (mp-771910) | 0.5728 | 0.059 | 4 |
NiS2 (mvc-1) | 0.0794 | 0.044 | 2 |
NiO2 (mp-543096) | 0.0507 | 0.130 | 2 |
MnO2 (mvc-12120) | 0.0894 | 0.033 | 2 |
MnO2 (mp-25545) | 0.1003 | 0.033 | 2 |
NiO2 (mvc-10890) | 0.0059 | 0.137 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Fe_pv O |
Final Energy/Atom-5.9539 eV |
Corrected Energy-87.9966 eV
-87.9966 eV = -71.4463 eV (uncorrected energy) - 10.9320 eV (MP Advanced Correction) - 5.6183 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)