Final Magnetic Moment-4.750 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom0.662 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.777 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. |
Density20.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPuAu3 + Pu |
Band Gap0.002 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 0 0> | 226.9 |
| LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 128.4 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 226.9 |
| AlN (mp-661) | <1 0 1> | <1 1 0> | 320.9 |
| AlN (mp-661) | <1 1 0> | <1 1 0> | 320.9 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 226.9 |
| CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 128.4 |
| CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 256.7 |
| GaAs (mp-2534) | <1 1 0> | <1 1 0> | 192.5 |
| GaAs (mp-2534) | <1 1 1> | <1 1 1> | 235.8 |
| GaN (mp-804) | <0 0 1> | <1 1 0> | 320.9 |
| GaN (mp-804) | <1 0 0> | <1 1 0> | 256.7 |
| GaN (mp-804) | <1 0 1> | <1 1 0> | 192.5 |
| GaN (mp-804) | <1 1 0> | <1 1 0> | 256.7 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 256.7 |
| DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 320.9 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 272.3 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 181.5 |
| ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 192.5 |
| ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 235.8 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 256.7 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 226.9 |
| CdS (mp-672) | <1 1 0> | <1 1 0> | 192.5 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 192.5 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 45.4 |
| TePb (mp-19717) | <1 1 0> | <1 1 0> | 64.2 |
| TePb (mp-19717) | <1 1 1> | <1 1 1> | 78.6 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 226.9 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 226.9 |
| Ag (mp-124) | <1 1 0> | <1 1 0> | 192.5 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 256.7 |
| GaSe (mp-1943) | <0 0 1> | <1 0 0> | 226.9 |
| BN (mp-984) | <0 0 1> | <1 1 1> | 235.8 |
| BN (mp-984) | <1 0 0> | <1 0 0> | 226.9 |
| LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 314.4 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 314.4 |
| MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 78.6 |
| Al (mp-134) | <1 1 0> | <1 1 0> | 256.7 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 256.7 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 1 1> | 314.4 |
| CdTe (mp-406) | <1 0 0> | <1 0 0> | 45.4 |
| CdTe (mp-406) | <1 1 0> | <1 1 0> | 64.2 |
| CdTe (mp-406) | <1 1 1> | <1 1 1> | 78.6 |
| SiC (mp-7631) | <0 0 1> | <1 0 0> | 226.9 |
| SiC (mp-7631) | <1 1 0> | <1 1 0> | 256.7 |
| Mg (mp-153) | <0 0 1> | <1 1 1> | 78.6 |
| Mg (mp-153) | <1 0 0> | <1 1 0> | 256.7 |
| Mg (mp-153) | <1 1 0> | <1 1 0> | 256.7 |
| KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 226.9 |
| LaF3 (mp-905) | <0 0 1> | <1 1 1> | 314.4 |
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| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| LiMgSnPd (mp-7555) | 0.0105 | 0.000 | 4 |
| LiMgSbPt (mp-571584) | 0.0105 | 0.080 | 4 |
| TiFeCoSi (mp-998971) | 0.0105 | 0.027 | 4 |
| LiMgSbPd (mp-10179) | 0.0105 | 0.066 | 4 |
| TiGaFeCo (mp-998964) | 0.0105 | 0.000 | 4 |
| Rb3Tc (mp-974820) | 0.0100 | 1.233 | 2 |
| GaFe3 (mp-672661) | 0.0098 | 0.047 | 2 |
| Re3F (mp-974458) | 0.0091 | 0.993 | 2 |
| TbAg (mp-2268) | 0.0103 | 0.000 | 2 |
| PrN (mp-1009640) | 0.0021 | 0.760 | 2 |
| PuBiPd2 (mp-861726) | 0.0059 | 0.559 | 3 |
| GdGaRh2 (mp-863249) | 0.0070 | 0.000 | 3 |
| SnRuOs2 (mp-631946) | 0.0088 | 0.676 | 3 |
| FeSnRu2 (mp-636599) | 0.0031 | 0.340 | 3 |
| EuLaZn2 (mp-975616) | 0.0086 | 1.467 | 3 |
| Be (mp-20) | 0.0105 | 0.083 | 1 |
| Nb (mp-75) | 0.0105 | 0.000 | 1 |
| Bi (mp-568610) | 0.0105 | 0.137 | 1 |
| Br (mp-673171) | 0.0105 | 0.616 | 1 |
| Mg (mp-110) | 0.0105 | 0.029 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Pu Au |
Final Energy/Atom-10.9053 eV |
Corrected Energy-43.6213 eV
-43.6213 eV = -43.6213 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)