Final Magnetic Moment0.129 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-2.498 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.482 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. |
Density4.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl2FeO4 |
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 [160] |
HallR 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) | <1 0 1> | <0 0 1> | 235.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 323.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 205.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 235.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 117.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 352.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 293.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 235.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 235.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 29.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 205.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 146.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 117.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 29.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 323.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 205.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 88.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 88.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 264.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 205.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 205.7 |
Al (mp-134) | <1 1 0> | <0 0 1> | 117.5 |
Al (mp-134) | <1 1 1> | <0 0 1> | 29.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 323.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 264.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 352.6 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 235.1 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 235.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 205.7 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 205.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 323.2 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 323.2 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 264.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 205.7 |
C (mp-66) | <1 0 0> | <0 0 1> | 205.7 |
C (mp-66) | <1 1 0> | <0 0 1> | 146.9 |
C (mp-66) | <1 1 1> | <0 0 1> | 88.1 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 293.8 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 235.1 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 235.1 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 264.4 |
LaF3 (mp-905) | <1 1 1> | <0 0 1> | 205.7 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 264.4 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 205.7 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 176.3 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 293.8 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 235.1 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 146.9 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 205.7 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 88.1 |
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 |
---|---|---|---|
Al2CoO4 (mvc-16251) | 0.0808 | 0.037 | 3 |
Al2CoO4 (mp-694863) | 0.0886 | 0.087 | 3 |
Al2FeO4 (mvc-16335) | 0.0676 | 0.066 | 3 |
Al2FeO4 (mp-34978) | 0.0654 | 0.066 | 3 |
Al2FeO4 (mp-34782) | 0.0744 | 0.015 | 3 |
Li2Fe3CuO8 (mp-774280) | 0.2277 | 0.084 | 4 |
Li5Ti6FeO16 (mp-775518) | 0.2053 | 0.034 | 4 |
Li5MgTi12O24 (mp-767086) | 0.2161 | 0.021 | 4 |
Li2V3CoO8 (mp-774950) | 0.1970 | 0.145 | 4 |
Li3MgV8O16 (mp-771733) | 0.2139 | 0.023 | 4 |
Fe3O4 (mp-542433) | 0.3748 | 0.072 | 2 |
Fe3O4 (mp-650112) | 0.3546 | 0.057 | 2 |
Fe3O4 (mp-715558) | 0.3682 | 0.076 | 2 |
Fe3O4 (mp-716052) | 0.3807 | 0.073 | 2 |
Fe3O4 (mp-715811) | 0.3728 | 0.076 | 2 |
Li4Mn3Co3(CuO8)2 (mp-771073) | 0.2725 | 0.234 | 5 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.2235 | 0.019 | 5 |
Li4Cr3Co3(SbO8)2 (mp-762055) | 0.2656 | 0.029 | 5 |
Li4Cr3Fe3(TeO8)2 (mp-773518) | 0.2516 | 0.868 | 5 |
Li2AlCr2SbO8 (mp-775170) | 0.2723 | 0.010 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6751 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6764 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.6848 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6792 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6822 | 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-6.8143 eV |
Corrected Energy-425.9367 eV
-425.9367 eV = -381.5994 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 21.8640 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)