material
PuH3
ID:
mp-23679
DOI:
10.17188/1199656
Final Magnetic Moment10.000 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-0.438 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. |
Density10.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
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) | <1 0 1> | <0 0 1> | 228.0 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 228.0 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 36.0 |
| AlN (mp-661) | <1 0 0> | <1 1 0> | 129.4 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 199.2 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 224.1 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 228.0 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 248.7 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 300.0 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 156.0 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 252.0 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 180.0 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 228.0 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 120.0 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 168.0 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 312.0 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 149.4 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 36.0 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 132.0 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 156.0 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 249.0 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 84.0 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 224.1 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 273.9 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 300.0 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 288.0 |
| KCl (mp-23193) | <1 1 0> | <1 1 0> | 172.5 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 248.7 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 180.0 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 224.1 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 180.0 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 168.0 |
| DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 221.1 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 252.0 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 228.0 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 192.0 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 221.1 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 180.0 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 180.0 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 84.0 |
| CdS (mp-672) | <1 1 0> | <1 0 0> | 49.8 |
| LiF (mp-1138) | <1 0 0> | <1 0 1> | 138.2 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 249.0 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 48.0 |
| CdS (mp-672) | <1 0 0> | <1 1 0> | 86.2 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 132.0 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 84.0 |
| Te2W (mp-22693) | <1 1 1> | <0 0 1> | 120.0 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 174.3 |
| Te2W (mp-22693) | <1 0 0> | <1 1 0> | 301.9 |
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 |
|---|---|---|---|
| Li2CuP (mp-675589) | 0.1890 | 0.038 | 3 |
| Li2CuP (mp-12029) | 0.4074 | 0.000 | 3 |
| ZrAlPt2 (mp-10906) | 0.2681 | 0.675 | 3 |
| Li2CuAs (mp-15686) | 0.3558 | 0.000 | 3 |
| HfAlPt2 (mp-1078728) | 0.2771 | 0.692 | 3 |
| YH3 (mp-1084805) | 0.0427 | 0.010 | 2 |
| TbH3 (mp-1079249) | 0.0139 | 0.008 | 2 |
| NpH3 (mp-1080055) | 0.0353 | 0.027 | 2 |
| GdH3 (mp-24131) | 0.0091 | 0.004 | 2 |
| PuH3 (mp-905416) | 0.0513 | 0.000 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H Pu |
Final Energy/Atom-6.4509 eV |
Corrected Energy-51.6072 eV
-51.6072 eV = -51.6072 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 638440
Submitted by
User remarks:
- High pressure experimental phase
- Plutonium(III) hydride
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)