Final Magnetic Moment2.946 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-0.620 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.171 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. |
Density6.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg3O4 + ZnO + O2 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 162.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 81.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 114.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 114.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 81.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 162.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 162.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 81.2 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 140.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 81.2 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 229.6 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 162.4 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 140.6 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 0> | 114.8 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 81.2 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 162.4 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 229.6 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 140.6 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 162.4 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 114.8 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 243.6 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 162.4 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 243.6 |
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 229.6 |
GaTe (mp-542812) | <1 0 -1> | <1 1 0> | 229.6 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 162.4 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 140.6 |
Fe2O3 (mp-24972) | <1 1 0> | <1 0 0> | 243.6 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 162.4 |
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 |
---|---|---|---|
Mg(AgO2)2 (mvc-4630) | 0.0124 | 0.204 | 3 |
Sc2FeS4 (mp-20499) | 0.0210 | 0.339 | 3 |
Mg2FeO4 (mp-771287) | 0.0205 | 0.096 | 3 |
Si(GeN2)2 (mp-1020663) | 0.0223 | 0.205 | 3 |
Li2ZnCl4 (mp-22961) | 0.0242 | 0.017 | 3 |
Cr4FeCuS8 (mp-6685) | 0.1942 | 0.010 | 4 |
Li2V3CrO8 (mp-853131) | 0.2703 | 0.032 | 4 |
LiZn(Fe5O8)2 (mp-773267) | 0.2477 | 0.082 | 4 |
Li2VFe3O8 (mp-771748) | 0.2520 | 0.079 | 4 |
LiCr3(FeO4)2 (mp-771630) | 0.2668 | 0.439 | 4 |
Co3S4 (mp-943) | 0.1248 | 0.000 | 2 |
Fe3S4 (mp-21515) | 0.0535 | 0.197 | 2 |
Cr3N4 (mp-1014379) | 0.0211 | 0.105 | 2 |
C3N4 (mp-563) | 0.0788 | 1.498 | 2 |
Fe3O4 (mp-19306) | 0.1351 | 0.000 | 2 |
Li4Ti3Cr3(WO8)2 (mp-773537) | 0.3996 | 0.046 | 5 |
Li4Fe3Ni3(TeO8)2 (mp-773382) | 0.3874 | 0.197 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.3909 | 0.069 | 5 |
Li4Cr3Cu3(SbO8)2 (mp-783908) | 0.4021 | 0.035 | 5 |
Li4Cr3Fe3(SbO8)2 (mp-771925) | 0.3820 | 0.871 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.6984 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6903 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6949 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.6976 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6885 | 0.057 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Ag O |
Final Energy/Atom-4.0351 eV |
Corrected Energy-62.1099 eV
-62.1099 eV = -56.4916 eV (uncorrected energy) - 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)