Final Magnetic Moment0.000 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-0.046 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.035 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. |
Density9.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe2Au + Au |
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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 0> | 141.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 260.9 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 130.5 |
Mg (mp-153) | <1 0 1> | <1 0 -1> | 170.7 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 260.9 |
C (mp-48) | <0 0 1> | <0 1 -1> | 153.2 |
Au (mp-81) | <1 0 0> | <1 0 0> | 156.8 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 156.8 |
ZrO2 (mp-2858) | <1 1 -1> | <1 -1 0> | 186.5 |
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 |
---|---|---|---|
Na8(NiO2)9 (mp-765671) | 0.4652 | 0.046 | 3 |
Li9Mn10O20 (mp-780186) | 0.4909 | 0.039 | 3 |
Li6Mn5O12 (mp-780141) | 0.5319 | 0.662 | 3 |
Li8Mn9O18 (mp-765516) | 0.5283 | 0.023 | 3 |
Na5(NiO2)6 (mp-765679) | 0.5433 | 0.005 | 3 |
Li9Mn5(SiO8)2 (mp-861251) | 0.4993 | 0.071 | 4 |
Li15Mn15SiO32 (mp-868673) | 0.4759 | 0.178 | 4 |
Na5Li3Ti5O14 (mp-761849) | 0.4545 | 0.041 | 4 |
Li3Mn3SiO8 (mp-761765) | 0.5145 | 0.082 | 4 |
Li7V4O11F (mp-764713) | 0.5123 | 0.053 | 4 |
Ti9S10 (mp-673637) | 0.7422 | 0.039 | 2 |
Fe17O18 (mp-705424) | 0.6989 | 0.041 | 2 |
Ti9O8 (mp-32544) | 0.6956 | 0.162 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.7096 | 0.882 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te Au |
Final Energy/Atom-3.2414 eV |
Corrected Energy-194.4816 eV
-194.4816 eV = -194.4816 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)