Final Magnetic Moment4.000 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-2.947 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.033 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. |
Density4.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl2FeO4 |
Band Gap2.038 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 MauguinP3m1 [156] |
HallP 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 264.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 323.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 235.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 323.8 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 170.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 206.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 167.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 235.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 206.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 235.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 117.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 353.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 235.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 147.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 206.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 117.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 88.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 323.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 206.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 294.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 167.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 264.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 206.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 167.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 117.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 29.4 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 353.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 147.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 29.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 264.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 88.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 29.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 323.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 88.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 88.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 206.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 206.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 117.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 206.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 147.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 29.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 323.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 264.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 323.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 264.9 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 235.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 117.8 |
Al (mp-134) | <1 1 0> | <0 0 1> | 117.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 353.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 206.1 |
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 |
---|---|---|---|
Al2FeO4 (mp-705592) | 0.0962 | 0.162 | 3 |
Al2FeO4 (mp-705576) | 0.1187 | 0.482 | 3 |
Al2FeO4 (mvc-16335) | 0.1013 | 0.066 | 3 |
Al2FeO4 (mp-34978) | 0.0998 | 0.066 | 3 |
Al2FeO4 (mp-34782) | 0.1054 | 0.015 | 3 |
Li5Ti6FeO16 (mp-775518) | 0.1927 | 0.034 | 4 |
Li5MgTi12O24 (mp-767086) | 0.2177 | 0.021 | 4 |
Li2Cr3NiO8 (mp-775440) | 0.2311 | 0.059 | 4 |
Li2V3CoO8 (mp-774950) | 0.2156 | 0.145 | 4 |
Li3MgV8O16 (mp-771733) | 0.2268 | 0.023 | 4 |
Fe3O4 (mp-542433) | 0.4030 | 0.072 | 2 |
Fe3O4 (mp-650112) | 0.3741 | 0.057 | 2 |
Fe3O4 (mp-715558) | 0.3924 | 0.076 | 2 |
Fe3O4 (mp-716052) | 0.3998 | 0.073 | 2 |
Fe3O4 (mp-715811) | 0.3975 | 0.076 | 2 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.2559 | 0.019 | 5 |
Li4Fe3Co3(CuO8)2 (mp-777062) | 0.2877 | 0.067 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.2898 | 0.080 | 5 |
Li4Fe3Sn3(TeO8)2 (mp-775074) | 0.2833 | 0.059 | 5 |
Li2AlCr2SbO8 (mp-775170) | 0.2854 | 0.010 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6611 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6638 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.6712 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6661 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6699 | 0.661 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Al Fe_pv O |
Final Energy/Atom-7.2628 eV |
Corrected Energy-676.5841 eV
-676.5841 eV = -610.0782 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 32.7960 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)