material
PrNi5
ID:
mp-2370
DOI:
10.17188/1199668
Final Magnetic Moment1.460 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-0.264 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. |
Density8.51 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 MauguinP6/mmm [191] |
Hall-P 6 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
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) | <1 0 1> | <1 0 0> | 295.3 |
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 174.5 |
| AlN (mp-661) | <0 0 1> | <1 1 1> | 120.8 |
| AlN (mp-661) | <1 0 1> | <1 0 1> | 145.4 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 78.8 |
| AlN (mp-661) | <1 1 1> | <1 1 0> | 170.5 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 157.5 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 295.3 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 149.8 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 78.8 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 157.5 |
| GaAs (mp-2534) | <1 1 0> | <1 1 0> | 136.4 |
| GaAs (mp-2534) | <1 1 1> | <1 1 0> | 272.8 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 278.2 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 64.2 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 157.5 |
| GaN (mp-804) | <1 0 1> | <1 0 1> | 203.5 |
| GaN (mp-804) | <1 1 0> | <1 1 0> | 272.8 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 214.0 |
| SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 102.3 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 21.4 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 137.8 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 107.0 |
| SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 238.7 |
| KCl (mp-23193) | <1 0 0> | <1 0 1> | 290.8 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 278.2 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 275.7 |
| DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 136.4 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 315.0 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 216.6 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 171.2 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 192.6 |
| InAs (mp-20305) | <1 1 0> | <1 1 1> | 161.0 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 64.2 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 157.5 |
| ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 136.4 |
| ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 272.8 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 78.8 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 68.2 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 85.6 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 64.2 |
| CdS (mp-672) | <1 0 0> | <1 1 1> | 120.8 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 236.3 |
| CdS (mp-672) | <1 1 0> | <1 0 1> | 348.9 |
| LiF (mp-1138) | <1 1 0> | <1 0 1> | 145.4 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 85.6 |
| LiF (mp-1138) | <1 0 0> | <1 0 1> | 203.5 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 177.2 |
| Te2W (mp-22693) | <1 0 0> | <1 0 1> | 290.8 |
| Te2W (mp-22693) | <0 1 0> | <1 1 0> | 272.8 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| DyZn5 (mp-30627) | 0.0146 | 0.005 | 2 |
| CeZn5 (mp-394) | 0.0123 | 0.009 | 2 |
| ThFe5 (mp-2689) | 0.0057 | 0.000 | 2 |
| SmZn5 (mp-567406) | 0.0023 | 0.000 | 2 |
| LaNi5 (mp-2317) | 0.0040 | 0.000 | 2 |
| UAl3Pd2 (mp-4561) | 0.0931 | 0.093 | 3 |
| LaGa3Pd2 (mp-21201) | 0.0786 | 0.000 | 3 |
| UGa3Pd2 (mp-20899) | 0.0747 | 0.000 | 3 |
| CeZn3Cu2 (mp-7247) | 0.1268 | 0.000 | 3 |
| CeGa3Pd2 (mp-3494) | 0.0304 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv Pr_3 |
Final Energy/Atom-5.8747 eV |
Corrected Energy-35.2484 eV
-35.2484 eV = -35.2484 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 105312
- 105313
- 646235
- 646244
- 602209
- 646253
- 646257
- 646226
- 182521
- 600411
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)