Final Magnetic Moment16.453 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-0.267 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density6.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.035 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 97.3 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 227.1 |
| AlN (mp-661) | <0 0 1> | <1 0 1> | 135.5 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 291.9 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 356.8 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 194.6 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 162.2 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 227.1 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 227.1 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 227.1 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 291.9 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 129.7 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 291.9 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 259.5 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 291.9 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 194.6 |
| InAs (mp-20305) | <1 1 0> | <1 0 0> | 263.1 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 227.1 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 291.9 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 356.8 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 227.1 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 32.4 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 162.2 |
| Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 97.3 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 259.5 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 227.1 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 356.8 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 227.1 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 97.3 |
| LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 291.9 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 291.9 |
| CdTe (mp-406) | <1 1 1> | <0 0 1> | 227.1 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 32.4 |
| SiC (mp-7631) | <1 1 0> | <0 0 1> | 162.2 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 97.3 |
| LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 291.9 |
| Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 129.7 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 162.2 |
| MgO (mp-1265) | <1 1 0> | <0 0 1> | 129.7 |
| MgO (mp-1265) | <1 1 1> | <0 0 1> | 32.4 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 227.1 |
| TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 162.2 |
| TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 259.5 |
| C (mp-66) | <1 1 1> | <0 0 1> | 291.9 |
| Mg (mp-153) | <1 0 0> | <0 0 1> | 324.4 |
| Mg (mp-153) | <1 1 0> | <0 0 1> | 227.1 |
| PbS (mp-21276) | <1 0 0> | <0 0 1> | 259.5 |
| InP (mp-20351) | <1 0 0> | <0 0 1> | 259.5 |
| Ni (mp-23) | <1 1 0> | <0 0 1> | 259.5 |
| Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 227.1 |
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 |
|---|---|---|---|
| Cr8Ni50Mo15W2 (mp-767372) | 0.6336 | 0.028 | 4 |
| CrFeCoNi (mp-1012640) | 0.5299 | 0.057 | 4 |
| PuGa3 (mp-22327) | 0.2131 | 0.000 | 2 |
| HoAl3 (mp-898) | 0.2913 | 0.000 | 2 |
| ErAl3 (mp-862656) | 0.2810 | 0.000 | 2 |
| TaCo3 (mp-7851) | 0.2747 | 0.001 | 2 |
| Al5Mo (mp-569049) | 0.2504 | 0.004 | 2 |
| Cr7Ni20Mo3 (mp-768654) | 0.5568 | 0.014 | 3 |
| Cr8Ni50Mo17 (mp-766895) | 0.5203 | 0.027 | 3 |
| YEr4Al15 (mp-979428) | 0.3015 | 0.001 | 3 |
| Cr11Ni40Mo9 (mp-766580) | 0.4943 | 0.019 | 3 |
| Zn2CuAu (mp-12759) | 0.5719 | 0.000 | 3 |
| K (mp-972981) | 0.6477 | 0.002 | 1 |
| Pr (mp-567630) | 0.6506 | 0.012 | 1 |
| Ho (mp-144) | 0.6721 | 0.000 | 1 |
| Tl (mp-972351) | 0.5688 | 0.014 | 1 |
| Hg (mp-569360) | 0.6090 | 0.002 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points10 |
U Values-- |
PseudopotentialsVASP PAW: Al Pu |
Final Energy/Atom-6.6614 eV |
Corrected Energy-79.9366 eV
-79.9366 eV = -79.9366 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)