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 OrderingUnknown |
Formation Energy / Atom-0.816 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. |
Density10.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.040 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 MauguinPm3m [221] |
Hall-P 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> | 217.6 |
| LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 217.6 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 179.5 |
| AlN (mp-661) | <1 0 0> | <1 1 0> | 228.4 |
| GaAs (mp-2534) | <1 1 0> | <1 1 0> | 279.2 |
| GaAs (mp-2534) | <1 1 1> | <1 1 1> | 217.6 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 161.5 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 228.4 |
| BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 217.6 |
| GaN (mp-804) | <0 0 1> | <1 1 0> | 177.7 |
| GaN (mp-804) | <1 0 1> | <1 1 0> | 126.9 |
| GaN (mp-804) | <1 1 0> | <1 1 0> | 228.4 |
| GaN (mp-804) | <1 1 1> | <1 1 0> | 152.3 |
| AlN (mp-661) | <1 0 1> | <1 1 1> | 124.3 |
| AlN (mp-661) | <1 1 0> | <1 1 0> | 304.5 |
| AlN (mp-661) | <1 1 1> | <1 1 0> | 203.0 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 107.7 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 304.5 |
| SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 101.5 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 143.6 |
| KCl (mp-23193) | <1 1 0> | <1 1 0> | 228.4 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 143.6 |
| CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 217.6 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 305.1 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 161.5 |
| InAs (mp-20305) | <1 1 1> | <1 1 1> | 279.7 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 161.5 |
| GaN (mp-804) | <1 0 0> | <1 1 0> | 177.7 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 251.2 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 161.5 |
| KCl (mp-23193) | <1 1 1> | <1 1 1> | 217.6 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 197.4 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 143.6 |
| LiF (mp-1138) | <1 1 1> | <1 0 0> | 323.0 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 305.1 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 161.5 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 228.4 |
| Te2W (mp-22693) | <0 0 1> | <1 1 0> | 203.0 |
| Te2W (mp-22693) | <0 1 0> | <1 1 0> | 329.9 |
| Te2W (mp-22693) | <0 1 1> | <1 1 0> | 177.7 |
| Te2W (mp-22693) | <1 1 0> | <1 1 0> | 228.4 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 269.2 |
| ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 279.2 |
| ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 217.6 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 143.6 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 203.0 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 323.0 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 89.7 |
| TePb (mp-19717) | <1 1 1> | <1 1 1> | 217.6 |
| CdS (mp-672) | <0 0 1> | <1 0 0> | 125.6 |
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) | 0.4343 | 0.028 | 4 |
| CrFeCoNi (mp-1012640) | 0.5955 | 0.057 | 4 |
| SmAs3 (mp-978502) | 0.0000 | 0.237 | 2 |
| Lu3In (mp-976949) | 0.0000 | 0.004 | 2 |
| CePb3 (mp-20225) | 0.0000 | 0.000 | 2 |
| La3Tl (mp-371) | 0.0000 | 0.000 | 2 |
| AlPt3 (mp-188) | 0.0000 | 0.007 | 2 |
| LiCa6Ge (mp-12609) | 0.0000 | 0.184 | 3 |
| ZnCu2Ni (mp-30593) | 0.4436 | 0.002 | 3 |
| Cr22Ni50Mo3 (mp-767825) | 0.4406 | 0.000 | 3 |
| GaCo2Ni (mp-1018060) | 0.1699 | 0.080 | 3 |
| CrCoPt2 (mp-570863) | 0.2277 | 0.035 | 3 |
| Na (mp-974558) | 0.0000 | 0.003 | 1 |
| U (mp-1008669) | 0.0000 | 0.379 | 1 |
| H2 (mp-634659) | 0.0000 | 0.000 | 1 |
| Sn (mp-1022725) | 0.0000 | 0.061 | 1 |
| Br (mp-998861) | 0.0000 | 0.658 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points20 |
U Values-- |
PseudopotentialsVASP PAW: Pd La |
Final Energy/Atom-5.9265 eV |
Corrected Energy-23.7061 eV
-23.7061 eV = -23.7061 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)