Final Magnetic Moment9.000 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-2.441 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.121 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. |
Density4.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn3O4 + MnAl2O4 |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 144.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 289.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 216.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 144.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 102.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 144.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 204.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 144.5 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 289.0 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 289.0 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 72.2 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 102.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 72.2 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 125.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 289.0 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 72.2 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 102.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 289.0 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 250.3 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 289.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 216.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 289.0 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 72.2 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 102.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 204.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 216.7 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 216.7 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 144.5 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 102.2 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 204.3 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 204.3 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 125.1 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 102.2 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 289.0 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 289.0 |
C (mp-48) | <1 0 0> | <1 0 0> | 289.0 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 125.1 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 125.1 |
Si (mp-149) | <1 0 0> | <1 0 0> | 144.5 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 289.0 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 216.7 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 144.5 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 289.0 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 125.1 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 72.2 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 289.0 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 216.7 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 289.0 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 289.0 |
Al2O3 (mp-1143) | <1 1 0> | <1 0 0> | 216.7 |
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 |
---|---|---|---|
Ti2AlO4 (mvc-10896) | 0.0512 | 0.064 | 3 |
Co2GeO4 (mp-18758) | 0.0452 | 0.000 | 3 |
Al(FeO2)2 (mp-541934) | 0.0560 | 0.057 | 3 |
Zn(BiO2)2 (mvc-4703) | 0.0474 | 0.195 | 3 |
Ti2AlO4 (mvc-11532) | 0.0580 | 0.064 | 3 |
LiVNiO4 (mp-771631) | 0.1212 | 0.001 | 4 |
Li7V6Ni5O24 (mp-769574) | 0.1894 | 0.013 | 4 |
LiNbCoO4 (mp-772384) | 0.2114 | 0.143 | 4 |
LiNbFeO4 (mp-772339) | 0.2182 | 0.005 | 4 |
LiVCoO4 (mp-768046) | 0.1321 | 0.000 | 4 |
Fe3O4 (mp-715490) | 0.2196 | 0.000 | 2 |
Fe3O4 (mp-567124) | 0.2469 | 0.017 | 2 |
Fe3O4 (mp-715558) | 0.2420 | 0.785 | 2 |
Fe3O4 (mp-716052) | 0.2476 | 0.781 | 2 |
Fe3O4 (mp-715811) | 0.2434 | 0.037 | 2 |
Li4Ti3Cr3(SnO8)2 (mp-776780) | 0.4169 | 0.138 | 5 |
Li4Ti3Cr3(WO8)2 (mp-773537) | 0.4168 | 0.046 | 5 |
Li4Cr3Fe3(TeO8)2 (mp-773518) | 0.4128 | 1.173 | 5 |
Li4Fe3Ni3(TeO8)2 (mp-773382) | 0.4221 | 0.197 | 5 |
Li4Cr3Fe3(SbO8)2 (mp-771925) | 0.4101 | 0.871 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.6295 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6212 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6260 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.6329 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6206 | 0.057 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv Al O |
Final Energy/Atom-7.5391 eV |
Corrected Energy-117.8887 eV
-117.8887 eV = -105.5470 eV (uncorrected energy) - 6.7234 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)