material
Pu2Pt
ID:
mp-615820
DOI:
10.17188/1277820
Final Magnetic Moment2.789 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.503 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.024 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. |
Density15.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPu31Pt20 + Pu |
Band Gap0.000 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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
X-Ray Diffraction
-
Select radiation source:
- Cu
- Ag
- Mo
- Fe
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%)
X-Ray Absorption Spectra
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Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 292.4 |
| AlN (mp-661) | <1 0 0> | <1 1 1> | 247.1 |
| AlN (mp-661) | <1 1 0> | <0 1 0> | 251.3 |
| AlN (mp-661) | <1 1 1> | <1 0 1> | 319.6 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 97.5 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 227.4 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 357.3 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 333.0 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 291.4 |
| SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 212.2 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 194.9 |
| InAs (mp-20305) | <1 1 0> | <1 0 0> | 166.5 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 83.3 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 324.8 |
| CdS (mp-672) | <1 0 0> | <1 1 0> | 226.1 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 83.3 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 357.3 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 227.4 |
| Te2W (mp-22693) | <0 1 1> | <0 0 1> | 227.4 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 166.5 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 259.9 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 357.3 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 357.3 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 208.1 |
| GaSe (mp-1943) | <0 0 1> | <1 0 0> | 333.0 |
| BN (mp-984) | <0 0 1> | <1 0 1> | 213.1 |
| BN (mp-984) | <1 0 0> | <0 1 0> | 251.3 |
| BN (mp-984) | <1 0 1> | <1 1 0> | 301.5 |
| BN (mp-984) | <1 1 0> | <1 0 1> | 266.3 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 194.9 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 208.1 |
| LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 166.5 |
| LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 292.4 |
| LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 124.9 |
| GaAs (mp-2534) | <1 0 0> | <1 0 1> | 266.3 |
| GaAs (mp-2534) | <1 1 0> | <1 0 1> | 319.6 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 194.9 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 166.5 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 324.8 |
| GaN (mp-804) | <1 1 0> | <1 0 1> | 266.3 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 251.3 |
| KCl (mp-23193) | <1 1 0> | <1 1 0> | 226.1 |
| KCl (mp-23193) | <1 1 1> | <1 0 1> | 213.1 |
| DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 141.5 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 266.3 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 194.9 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 266.3 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 319.6 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 291.4 |
| CdS (mp-672) | <1 0 1> | <1 1 0> | 301.5 |
Elasticity
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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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| UNi5Ge3 (mp-21826) | 0.6275 | 0.000 | 3 |
| PbICl (mp-23053) | 0.6284 | 0.046 | 3 |
| PbBrCl (mp-22997) | 0.4828 | 0.010 | 3 |
| VAsRh (mp-20395) | 0.5858 | 0.002 | 3 |
| TbMnSi (mp-20597) | 0.6208 | 0.197 | 3 |
| Na2LiGaAs2 (mp-9722) | 0.7399 | 0.000 | 4 |
| Y2Au (mp-979911) | 0.3258 | 0.000 | 2 |
| Ho2Au (mp-30385) | 0.3199 | 0.000 | 2 |
| Sc2Pt (mp-11550) | 0.3151 | 0.000 | 2 |
| Ba2Pb (mp-21246) | 0.2924 | 0.000 | 2 |
| Tb2Au (mp-1095658) | 0.3088 | 0.000 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pu Pt |
Final Energy/Atom-12.0382 eV |
Corrected Energy-144.4581 eV
Uncorrected energy = -144.4581 eV
Corrected energy = -144.4581 eV
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 2256
Submitted by
User remarks:
- Plutonium Platinum (2:1)
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)