Final Magnetic Moment-0.000 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-0.278 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density4.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Al2 + Al3Tc + AlTc2 |
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 MauguinFm3m [225] |
Hall-F 4 2 3 |
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] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <1 0 0> | 296.8 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 111.3 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 148.4 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 333.9 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 185.5 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 148.4 |
| SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 64.3 |
| SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 321.3 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 333.9 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 333.9 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 52.5 |
| InAs (mp-20305) | <1 1 1> | <1 1 1> | 64.3 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 296.8 |
| KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 192.8 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 259.7 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 148.4 |
| Te2W (mp-22693) | <0 0 1> | <1 1 0> | 262.3 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 111.3 |
| Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 185.5 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 296.8 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 296.8 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 185.5 |
| GaN (mp-804) | <1 0 1> | <1 1 0> | 262.3 |
| GaN (mp-804) | <1 1 0> | <1 1 0> | 314.8 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 259.7 |
| BN (mp-984) | <1 0 1> | <1 0 0> | 222.6 |
| BN (mp-984) | <1 1 0> | <1 1 1> | 64.3 |
| BN (mp-984) | <1 1 1> | <1 1 0> | 262.3 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 185.5 |
| Al (mp-134) | <1 1 0> | <1 1 0> | 209.8 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 259.7 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 37.1 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 148.4 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 209.8 |
| LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 222.6 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 192.8 |
| CdTe (mp-406) | <1 0 0> | <1 0 0> | 185.5 |
| TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 209.8 |
| SiC (mp-7631) | <1 0 0> | <1 0 0> | 185.5 |
| CdS (mp-672) | <0 0 1> | <1 0 0> | 185.5 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 209.8 |
| LiF (mp-1138) | <1 1 1> | <1 1 1> | 257.0 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 333.9 |
| Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 185.5 |
| Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 74.2 |
| MgO (mp-1265) | <1 1 0> | <1 1 0> | 52.5 |
| MgO (mp-1265) | <1 1 1> | <1 0 0> | 185.5 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 111.3 |
| TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 157.4 |
| TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 259.7 |
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 |
|---|---|---|---|
| LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
| TiFeCoAs (mp-998974) | 0.0000 | 0.134 | 4 |
| LiMgSnAu (mp-7554) | 0.0000 | 0.063 | 4 |
| TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
| MnGaFeCo (mp-999552) | 0.0000 | 0.045 | 4 |
| ReP3 (mp-974565) | 0.0000 | 0.815 | 2 |
| Li3In (mp-867226) | 0.0000 | 0.000 | 2 |
| Si3H (mp-978497) | 0.0000 | 0.613 | 2 |
| Li3Nd (mp-976264) | 0.0000 | 0.197 | 2 |
| Na3Co (mp-1006112) | 0.0000 | 0.660 | 2 |
| TbYRh2 (mp-978910) | 0.0000 | 0.008 | 3 |
| LiScPd2 (mp-865184) | 0.0000 | 0.000 | 3 |
| MgGaRh2 (mp-865125) | 0.0000 | 0.000 | 3 |
| LiSiIr2 (mp-865933) | 0.0000 | 0.000 | 3 |
| Lu2CuRu (mp-865595) | 0.0000 | 0.000 | 3 |
| He (mp-23158) | 0.0000 | 0.000 | 1 |
| Ta (mp-50) | 0.0000 | 0.000 | 1 |
| Cr (mp-90) | 0.0000 | 0.000 | 1 |
| Tl (mp-39) | 0.0000 | 0.000 | 1 |
| Hf (mp-100) | 0.0000 | 0.183 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Al Tc_pv |
Final Energy/Atom-5.2191 eV |
Corrected Energy-20.8762 eV
-20.8762 eV = -20.8762 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)