Final Magnetic Moment18.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-2.343 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.061 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. |
Density4.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe3O4 + Al2FeO4 |
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 |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
GaN (mp-804) | <1 0 1> | <1 0 0> | 210.4 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 280.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 70.1 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 99.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 121.5 |
Al (mp-134) | <1 0 0> | <1 1 1> | 242.9 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 280.5 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 297.5 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 121.5 |
C (mp-66) | <1 1 0> | <1 1 0> | 198.3 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 280.5 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 280.5 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 70.1 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 280.5 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 99.2 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 210.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 280.5 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 1> | 242.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 242.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 280.5 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 297.5 |
Au (mp-81) | <1 0 0> | <1 0 0> | 70.1 |
Au (mp-81) | <1 1 0> | <1 1 0> | 99.2 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 121.5 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 140.2 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 297.5 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 280.5 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 297.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 210.4 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 140.2 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 70.1 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 99.2 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 121.5 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 70.1 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 99.2 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 280.5 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 210.4 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 280.5 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 99.2 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 70.1 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 297.5 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 280.5 |
Au (mp-81) | <1 1 1> | <1 1 1> | 121.5 |
C (mp-48) | <0 0 1> | <1 0 0> | 210.4 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 280.5 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 280.5 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 280.5 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 280.5 |
MgAl2O4 (mp-3536) | <1 1 1> | <1 1 1> | 121.5 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 297.5 |
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 |
---|---|---|---|
LiVCoO4 (mp-768046) | 0.1696 | 0.005 | 4 |
Li7V6Ni5O24 (mp-769574) | 0.2193 | 0.017 | 4 |
LiZn4Fe13O24 (mp-769606) | 0.2724 | 0.075 | 4 |
LiZn6Fe17O32 (mp-771348) | 0.2729 | 0.106 | 4 |
LiVNiO4 (mp-771631) | 0.1820 | 0.001 | 4 |
Fe3O4 (mp-715811) | 0.2434 | 0.014 | 2 |
Fe3O4 (mp-715558) | 0.2343 | 0.014 | 2 |
Fe3O4 (mp-716052) | 0.2197 | 0.013 | 2 |
Fe3O4 (mp-31770) | 0.2744 | 0.016 | 2 |
Fe3O4 (mp-19306) | 0.1570 | 0.000 | 2 |
Zn(SbO2)2 (mvc-4661) | 0.0133 | 0.359 | 3 |
Zn(BiO2)2 (mvc-4703) | 0.0037 | 0.194 | 3 |
In2NiS4 (mp-20960) | 0.0031 | 0.115 | 3 |
Co2GeO4 (mp-18758) | 0.0056 | 0.122 | 3 |
Mg2GeO4 (mp-3904) | 0.0055 | 0.001 | 3 |
Li4V3Cr2Sn3O16 (mp-777461) | 0.5360 | 0.046 | 5 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.5225 | 0.022 | 5 |
Li4Nb3V3Cr2O16 (mp-761458) | 0.5053 | 0.057 | 5 |
Li4Ti3Co3(NiO8)2 (mp-763517) | 0.5313 | 0.057 | 5 |
Li4Mn3Fe3(NiO8)2 (mp-769561) | 0.5347 | 0.065 | 5 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.6902 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764867) | 0.6884 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.6901 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6773 | 0.062 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6956 | 0.015 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points10 |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Al Fe_pv O |
Final Energy/Atom-6.9344 eV |
Corrected Energy-113.6313 eV
-113.6313 eV = -97.0810 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)