material
PuS2
ID:
mp-639690
DOI:
10.17188/1279848
Final Magnetic Moment9.439 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFerri |
Formation Energy / Atom-1.830 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. |
Density8.66 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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
Band Structure
Density of States
sign indicates spin ↑ ↓
- 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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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> | 76.9 |
| LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 215.5 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 76.9 |
| AlN (mp-661) | <1 0 1> | <1 0 1> | 270.6 |
| AlN (mp-661) | <1 1 1> | <1 0 1> | 169.1 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.8 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 153.9 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 138.5 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 76.9 |
| AlN (mp-661) | <1 0 0> | <1 1 0> | 170.4 |
| AlN (mp-661) | <1 1 0> | <1 1 0> | 85.2 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 76.9 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 170.4 |
| CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 42.6 |
| GaN (mp-804) | <0 0 1> | <1 1 1> | 45.3 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 169.3 |
| GaN (mp-804) | <1 0 1> | <1 0 1> | 169.1 |
| GaN (mp-804) | <1 1 0> | <1 1 0> | 85.2 |
| GaN (mp-804) | <1 1 1> | <1 1 0> | 298.2 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 85.2 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 241.0 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 169.1 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 236.8 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 101.5 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 200.1 |
| KCl (mp-23193) | <1 1 0> | <1 1 0> | 170.4 |
| DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 127.8 |
| DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 213.0 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 135.3 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 215.5 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 230.8 |
| DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 292.4 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 76.9 |
| InAs (mp-20305) | <1 1 1> | <1 1 0> | 340.8 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 61.6 |
| InAs (mp-20305) | <1 1 0> | <1 0 1> | 270.6 |
| KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 135.9 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 138.5 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 15.4 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 67.6 |
| CdS (mp-672) | <1 0 0> | <1 0 1> | 236.8 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 331.3 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 138.5 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 230.8 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 261.6 |
| Te2W (mp-22693) | <0 0 1> | <1 1 0> | 298.2 |
| Te2W (mp-22693) | <0 1 0> | <1 0 1> | 270.6 |
| Te2W (mp-22693) | <0 1 1> | <0 0 1> | 230.8 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 200.1 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 135.3 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| LuTe2 (mp-973750) | 0.1604 | 0.000 | 2 |
| NpTe2 (mp-1018829) | 0.1573 | 0.000 | 2 |
| UTe2 (mp-21335) | 0.1298 | 0.082 | 2 |
| CeSe2 (mp-1018665) | 0.0457 | 0.000 | 2 |
| GdO2 (mp-21149) | 0.1581 | 0.141 | 2 |
| TmZrSb (mp-567807) | 0.3293 | 0.000 | 3 |
| ErZrSb (mp-5848) | 0.3225 | 0.000 | 3 |
| NiAsRh (mp-19768) | 0.2772 | 0.324 | 3 |
| DyZrSb (mp-5068) | 0.3275 | 0.000 | 3 |
| HoZrSb (mp-3346) | 0.3259 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points20 |
U Values-- |
PseudopotentialsVASP PAW: Pu S |
Final Energy/Atom-8.9169 eV |
Corrected Energy-56.1555 eV
-56.1555 eV = -53.5017 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 649932
- 27094
Submitted by
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)