Final Magnetic Moment0.006 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-0.040 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.036 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. |
Density9.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAu + Te2Au |
Band Gap0.016 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 |
|---|---|---|---|
| Li15Mn15SiO32 (mp-868673) | 0.5792 | 0.028 | 4 |
| Na5Li3Ti5O14 (mp-761849) | 0.4832 | 0.041 | 4 |
| Li7V4O11F (mp-764844) | 0.5383 | 0.074 | 4 |
| Li2TiFeO4 (mp-769659) | 0.5673 | 0.084 | 4 |
| Na5Li3Ti5O14 (mp-774609) | 0.5258 | 0.020 | 4 |
| Mo15N16 (mp-530081) | 0.7419 | 0.000 | 2 |
| Ti9S10 (mp-673637) | 0.7300 | 0.040 | 2 |
| Na8(NiO2)9 (mp-765671) | 0.4988 | 0.007 | 3 |
| Li8Mn9O18 (mp-765516) | 0.6054 | 0.022 | 3 |
| Na5(NiO2)6 (mp-765679) | 0.5968 | 0.007 | 3 |
| Na4(NiO2)5 (mp-765696) | 0.6037 | 0.000 | 3 |
| Li4CrO5 (mp-773203) | 0.6001 | 0.052 | 3 |
| Li6Mn3Cr2Fe3O16 (mp-868267) | 0.6826 | 0.076 | 5 |
| Li10Mn2V3Cr3O16 (mp-765364) | 0.7342 | 0.054 | 5 |
| Li10Fe3Co3(NiO8)2 (mp-774318) | 0.6949 | 0.087 | 5 |
| Li10Mn3Cr3(FeO8)2 (mp-777601) | 0.7163 | 0.077 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points9 |
U Values-- |
PseudopotentialsVASP PAW: Te Au |
Final Energy/Atom-3.2351 eV |
Corrected Energy-194.1081 eV
-194.1081 eV = -194.1081 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)