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-0.928 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. |
Density7.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.071 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) | <1 0 1> | <1 1 0> | 255.1 |
| AlN (mp-661) | <1 1 0> | <1 1 0> | 306.1 |
| AlN (mp-661) | <1 1 1> | <1 1 0> | 204.1 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 288.6 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 324.7 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 216.5 |
| GaN (mp-804) | <1 1 1> | <1 1 0> | 153.1 |
| SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 312.5 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 252.6 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 324.7 |
| InAs (mp-20305) | <1 1 1> | <1 1 1> | 62.5 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 288.6 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 144.3 |
| CdS (mp-672) | <0 0 1> | <1 1 1> | 62.5 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 144.3 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 204.1 |
| YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 187.5 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 36.1 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 180.4 |
| AlN (mp-661) | <1 0 0> | <1 1 0> | 255.1 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 144.3 |
| BN (mp-984) | <1 1 0> | <1 1 0> | 255.1 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 180.4 |
| GaN (mp-804) | <0 0 1> | <1 1 1> | 62.5 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 180.4 |
| GaN (mp-804) | <1 1 0> | <1 1 0> | 306.1 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 108.2 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 250.0 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 144.3 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 144.3 |
| Al (mp-134) | <1 1 1> | <1 1 1> | 250.0 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 306.1 |
| LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 216.5 |
| CdTe (mp-406) | <1 0 0> | <1 0 0> | 180.4 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 324.7 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 36.1 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 51.0 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 204.1 |
| KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 250.0 |
| SiC (mp-7631) | <0 0 1> | <1 0 0> | 288.6 |
| Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 72.2 |
| Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 102.0 |
| LiF (mp-1138) | <1 1 1> | <1 1 1> | 250.0 |
| Te2W (mp-22693) | <0 0 1> | <1 1 0> | 204.1 |
| Te2W (mp-22693) | <0 1 1> | <1 0 0> | 288.6 |
| YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 312.5 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 180.4 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 108.2 |
| Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 180.4 |
| Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 180.4 |
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| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| AlVFeCo (mp-1008530) | 0.0000 | 0.028 | 4 |
| TiFeCoSi (mp-998971) | 0.0000 | 0.027 | 4 |
| TiGaFeCo (mp-998964) | 0.0000 | 0.000 | 4 |
| TiFeCoGe (mp-1018012) | 0.0000 | 0.025 | 4 |
| MnFeCoGe (mp-1018024) | 0.0000 | 0.009 | 4 |
| Rb3Y (mp-974732) | 0.0000 | 0.617 | 2 |
| Na3Al (mp-974270) | 0.0000 | 0.173 | 2 |
| Yb3Mg (mp-980034) | 0.0000 | 0.048 | 2 |
| Nb3Cr (mp-999439) | 0.0000 | 0.123 | 2 |
| Rb3Mo (mp-974933) | 0.0000 | 1.198 | 2 |
| Yb2LiPd (mp-864771) | 0.0000 | 0.009 | 3 |
| TbTmHg2 (mp-978988) | 0.0000 | 0.000 | 3 |
| Pr2ZnIr (mp-861508) | 0.0000 | 0.000 | 3 |
| SrTa2Mn (mp-631358) | 0.0000 | 1.215 | 3 |
| PmDyHg2 (mp-983427) | 0.0000 | 0.000 | 3 |
| Ge (mp-998883) | 0.0000 | 0.346 | 1 |
| Ni (mp-1008728) | 0.0000 | 0.097 | 1 |
| Si (mp-1014212) | 0.0000 | 0.541 | 1 |
| Cu (mp-998890) | 0.0000 | 0.034 | 1 |
| Al (mp-998860) | 0.0000 | 0.095 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Al Ru_pv Rh_pv |
Final Energy/Atom-6.9559 eV |
Corrected Energy-27.8235 eV
-27.8235 eV = -27.8235 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)