Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.916 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.064 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. |
Density4.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl2FeO4 |
Band Gap2.623 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 MauguinImma [74] |
Hall-I 2b 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 1 0> | 203.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 201.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 291.3 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 194.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 47.2 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 115.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 134.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 235.4 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 151.2 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 173.8 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 226.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 135.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 226.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 302.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 47.2 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 236.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 339.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 226.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 47.2 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 242.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 201.8 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 236.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 269.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 47.2 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 57.9 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 236.0 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 270.8 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 188.8 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 270.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.6 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 236.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 33.6 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 57.9 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 330.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 145.7 |
BN (mp-984) | <1 0 1> | <0 1 0> | 236.0 |
BN (mp-984) | <1 1 0> | <0 1 1> | 231.8 |
BN (mp-984) | <1 1 1> | <0 1 0> | 236.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 94.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 134.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 168.1 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 242.8 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 115.9 |
Al (mp-134) | <1 1 0> | <0 1 0> | 47.2 |
Al (mp-134) | <1 1 1> | <0 1 1> | 57.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 57.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 33.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 226.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 330.3 |
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 |
---|---|---|---|
Al2ZnO4 (mp-34210) | 0.0424 | 0.127 | 3 |
Al2NiO4 (mp-37614) | 0.1309 | 0.000 | 3 |
Ca(FeO2)2 (mvc-6928) | 0.0986 | 0.142 | 3 |
CaV2O4 (mvc-6927) | 0.1019 | 0.290 | 3 |
Al2FeO4 (mvc-16216) | 0.0129 | 0.064 | 3 |
LiCoSnO4 (mp-761982) | 0.2118 | 0.098 | 4 |
LiCrFeO4 (mp-775048) | 0.2392 | 0.904 | 4 |
LiNbNiO4 (mp-779181) | 0.2101 | 0.018 | 4 |
LiMnAlO4 (mp-770387) | 0.2332 | 0.060 | 4 |
LiFeCoO4 (mp-761785) | 0.2342 | 0.435 | 4 |
Fe3O4 (mp-715491) | 0.2613 | 0.017 | 2 |
Fe3O4 (mp-542433) | 0.2955 | 0.075 | 2 |
Fe3O4 (mp-567124) | 0.2572 | 0.017 | 2 |
Fe3O4 (mp-650112) | 0.2555 | 0.060 | 2 |
Fe3O4 (mp-31770) | 0.2590 | 0.017 | 2 |
Li4Mn3Ni3(TeO8)2 (mp-770951) | 0.3214 | 0.002 | 5 |
Li4Fe3Ni3(TeO8)2 (mp-773382) | 0.3138 | 0.197 | 5 |
Li4Fe3Co3(TeO8)2 (mp-849468) | 0.3153 | 0.067 | 5 |
TaTi9Al3Zn23O48 (mp-686614) | 0.3042 | 0.055 | 5 |
TaTi9Al3Zn23O48 (mp-695545) | 0.3185 | 0.054 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.6189 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6051 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6165 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6157 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6181 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Al Fe_pv O |
Final Energy/Atom-7.2321 eV |
Corrected Energy-224.6677 eV
-224.6677 eV = -202.4990 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 10.9320 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)