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-0.691 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 Gap0.034 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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 179.9 |
| LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 239.9 |
| AlN (mp-661) | <0 0 1> | <1 1 1> | 60.0 |
| AlN (mp-661) | <1 0 1> | <1 1 0> | 244.9 |
| AlN (mp-661) | <1 1 0> | <1 1 0> | 293.8 |
| AlN (mp-661) | <1 1 1> | <1 1 0> | 195.9 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 277.0 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 34.6 |
| GaAs (mp-2534) | <1 1 0> | <1 1 0> | 49.0 |
| GaAs (mp-2534) | <1 1 1> | <1 1 1> | 60.0 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 311.6 |
| GaN (mp-804) | <0 0 1> | <1 1 1> | 239.9 |
| GaN (mp-804) | <1 0 0> | <1 1 0> | 342.8 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 207.8 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 277.0 |
| SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 146.9 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 173.1 |
| DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 97.9 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 138.5 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 173.1 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 311.6 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 311.6 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 34.6 |
| ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 49.0 |
| ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 60.0 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 277.0 |
| CdS (mp-672) | <0 0 1> | <1 1 1> | 60.0 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 173.1 |
| CdS (mp-672) | <1 0 1> | <1 1 0> | 342.8 |
| CdS (mp-672) | <1 1 0> | <1 1 1> | 299.9 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 34.6 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 49.0 |
| LiF (mp-1138) | <1 1 1> | <1 0 0> | 173.1 |
| Te2W (mp-22693) | <0 0 1> | <1 1 0> | 195.9 |
| Te2W (mp-22693) | <0 1 1> | <1 1 0> | 293.8 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 277.0 |
| YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 179.9 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 173.1 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 34.6 |
| Ag (mp-124) | <1 1 0> | <1 1 0> | 49.0 |
| Ag (mp-124) | <1 1 1> | <1 0 0> | 242.4 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 342.8 |
| GaSe (mp-1943) | <0 0 1> | <1 1 1> | 239.9 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 346.3 |
| BN (mp-984) | <1 0 0> | <1 0 0> | 311.6 |
| BN (mp-984) | <1 1 0> | <1 1 0> | 342.8 |
| BN (mp-984) | <1 1 1> | <1 1 1> | 239.9 |
| LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 146.9 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 60.0 |
| Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 242.4 |
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 |
|---|---|---|---|
| LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
| LiMgSbPt (mp-571584) | 0.0000 | 0.080 | 4 |
| TiFeCoAs (mp-998974) | 0.0000 | 0.134 | 4 |
| LiMgSbPd (mp-10179) | 0.0000 | 0.066 | 4 |
| MnGaFeCo (mp-999552) | 0.0000 | 0.045 | 4 |
| K3Cd (mp-983062) | 0.0000 | 0.042 | 2 |
| Mn3Ge (mp-865027) | 0.0000 | 0.000 | 2 |
| ZnCr3 (mp-971752) | 0.0000 | 0.231 | 2 |
| Ge3Sb (mp-976122) | 0.0000 | 0.343 | 2 |
| MnV3 (mp-864984) | 0.0000 | 0.000 | 2 |
| LiSiRu2 (mp-865838) | 0.0000 | 0.000 | 3 |
| DyTaRu2 (mp-865364) | 0.0000 | 0.000 | 3 |
| YbCdAg2 (mp-865739) | 0.0000 | 0.000 | 3 |
| CaSmHg2 (mp-866014) | 0.0000 | 0.000 | 3 |
| BeRu2W (mp-862622) | 0.0000 | 0.000 | 3 |
| Be (mp-20) | 0.0000 | 0.083 | 1 |
| Nb (mp-75) | 0.0000 | 0.000 | 1 |
| Bi (mp-568610) | 0.0000 | 0.137 | 1 |
| Br (mp-673171) | 0.0000 | 0.616 | 1 |
| I (mp-684663) | 0.0000 | 0.455 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Al Ni_pv Ru_pv |
Final Energy/Atom-6.3264 eV |
Corrected Energy-25.3054 eV
-25.3054 eV = -25.3054 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)