Final Magnetic Moment1.002 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-1.808 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.083 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. |
Density4.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAgF + AgF2 + LiF |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 124.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 247.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 124.0 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 151.8 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 151.8 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 247.9 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 262.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 87.6 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 124.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 87.6 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 151.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 247.9 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 87.6 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 124.0 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 247.9 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 87.6 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 262.9 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 247.9 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 175.3 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 262.9 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 175.3 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 87.6 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 124.0 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 262.9 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 262.9 |
Si (mp-149) | <1 1 0> | <1 1 0> | 124.0 |
Si (mp-149) | <1 1 1> | <1 1 1> | 151.8 |
Au (mp-81) | <1 0 0> | <1 0 0> | 87.6 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 175.3 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 247.9 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 87.6 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 87.6 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 262.9 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 0> | 262.9 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 247.9 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 0> | 247.9 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 247.9 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 124.0 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 124.0 |
CaF2 (mp-2741) | <1 1 1> | <1 0 0> | 262.9 |
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) | 0.0529 | 0.064 | 3 |
AlV2O4 (mvc-11436) | 0.0993 | 0.053 | 3 |
Fe2GeO4 (mp-24969) | 0.0085 | 0.000 | 3 |
Ti2AlO4 (mvc-11532) | 0.0536 | 0.064 | 3 |
Mn2AlO4 (mvc-11435) | 0.0995 | 0.121 | 3 |
LiVNiO4 (mp-771631) | 0.1082 | 0.001 | 4 |
Li7V6Ni5O24 (mp-769574) | 0.1740 | 0.013 | 4 |
LiMnVO4 (mp-861571) | 0.1562 | 0.024 | 4 |
LiVFeO4 (mp-773535) | 0.1580 | 0.016 | 4 |
LiVCoO4 (mp-768046) | 0.0859 | 0.005 | 4 |
Fe3O4 (mp-715490) | 0.2854 | 0.089 | 2 |
Fe3O4 (mp-567124) | 0.3027 | 0.015 | 2 |
Fe3O4 (mp-715558) | 0.2980 | 0.076 | 2 |
Fe3O4 (mp-716052) | 0.2960 | 0.073 | 2 |
Fe3O4 (mp-715811) | 0.2986 | 0.076 | 2 |
Li2Cr2FeSbO8 (mp-861530) | 0.4341 | 0.555 | 5 |
Li4Ti3Cr3(WO8)2 (mp-773537) | 0.4379 | 0.043 | 5 |
Li4Cr3Fe3(TeO8)2 (mp-773518) | 0.4339 | 0.868 | 5 |
Li4Fe3Ni3(TeO8)2 (mp-773382) | 0.4354 | 0.009 | 5 |
Li4Cr3Fe3(SbO8)2 (mp-771925) | 0.4238 | 0.831 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.5737 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.5658 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.5698 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.5762 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.5639 | 0.032 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ag F |
Final Energy/Atom-3.7014 eV |
Corrected Energy-51.8192 eV
-51.8192 eV = -51.8192 eV (uncorrected energy)
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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)