Final Magnetic Moment0.059 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-3.213 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.248 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. |
Density4.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiO + Y2TiO5 |
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] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 79.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 112.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 239.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 79.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 112.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 318.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 79.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 112.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 159.3 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 138.0 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 239.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 239.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 138.0 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 318.7 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 318.7 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 79.7 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 318.7 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 239.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 79.7 |
C (mp-66) | <1 0 0> | <1 0 0> | 318.7 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 318.7 |
Au (mp-81) | <1 0 0> | <1 0 0> | 159.3 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 112.7 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 159.3 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 138.0 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 318.7 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 239.0 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 318.7 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 159.3 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 112.7 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 318.7 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 239.0 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 79.7 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 159.3 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 318.7 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 225.3 |
Au (mp-81) | <1 1 0> | <1 1 0> | 225.3 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 79.7 |
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 225.3 |
GaTe (mp-542812) | <1 0 -1> | <1 1 0> | 225.3 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 159.3 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 112.7 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 79.7 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 112.7 |
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 |
---|---|---|---|
LiMn2O4 (mp-25015) | 0.0157 | 0.047 | 3 |
Mn(RhO2)2 (mp-566472) | 0.0152 | 0.000 | 3 |
YTi2O4 (mvc-15302) | 0.0104 | 0.248 | 3 |
Ca(SnO2)2 (mvc-4706) | 0.0167 | 0.313 | 3 |
CdIn2O4 (mp-19803) | 0.0154 | 0.000 | 3 |
Li2CoNi3O8 (mp-761777) | 0.0499 | 0.016 | 4 |
Li2MnCo3O8 (mp-761737) | 0.0517 | 0.028 | 4 |
LiCoNiO4 (mp-776511) | 0.0486 | 0.149 | 4 |
Li2Co3NiO8 (mp-761738) | 0.0519 | 0.221 | 4 |
Li2MnFe3O8 (mp-775094) | 0.0454 | 0.095 | 4 |
Co3O4 (mp-559191) | 0.1095 | 0.046 | 2 |
In3S4 (mp-556597) | 0.1744 | 0.042 | 2 |
Co3O4 (mp-18748) | 0.0348 | 0.046 | 2 |
Sn3N4 (mp-16031) | 0.1963 | 0.000 | 2 |
Ge3N4 (mp-476) | 0.2327 | 0.109 | 2 |
Li4Cr2Fe3Co3O16 (mp-775698) | 0.4186 | 0.897 | 5 |
Li4Mn2Fe3Co3O16 (mp-761441) | 0.4292 | 0.078 | 5 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.3844 | 0.014 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.3942 | 0.069 | 5 |
Li4Cr3Cu3(SbO8)2 (mp-783908) | 0.4209 | 0.035 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Ti_pv O |
Final Energy/Atom-8.8186 eV |
Corrected Energy-128.9567 eV
Uncorrected energy = -123.4607 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Corrected energy = -128.9567 eV
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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)