material
NdPt5
ID:
mp-2359
DOI:
10.17188/1199609
Final Magnetic Moment0.000 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-0.701 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. |
Density16.40 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) | <0 0 1> | <0 0 1> | 25.5 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 70.2 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 76.6 |
| LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 125.3 |
| LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 127.6 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 25.5 |
| AlN (mp-661) | <1 0 0> | <1 0 1> | 140.4 |
| AlN (mp-661) | <1 0 1> | <1 1 0> | 208.8 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 192.9 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 168.8 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 120.6 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 168.8 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 178.7 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 192.9 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 167.0 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 192.9 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 280.7 |
| GaN (mp-804) | <1 1 0> | <1 0 1> | 140.4 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 120.6 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 265.2 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 178.7 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 245.8 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 250.6 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 241.1 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 140.4 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 241.1 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 48.2 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 313.4 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 102.1 |
| KCl (mp-23193) | <1 0 0> | <1 0 1> | 245.8 |
| KCl (mp-23193) | <1 1 0> | <1 1 0> | 167.0 |
| CdS (mp-672) | <1 0 1> | <1 1 0> | 292.3 |
| CdS (mp-672) | <1 1 0> | <1 0 1> | 351.1 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 250.6 |
| Te2W (mp-22693) | <0 0 1> | <1 0 1> | 175.6 |
| Te2W (mp-22693) | <0 1 1> | <1 0 0> | 120.6 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 96.4 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 168.8 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 217.0 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 331.8 |
| DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 167.0 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 192.9 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 167.0 |
| InAs (mp-20305) | <1 1 1> | <1 1 0> | 334.1 |
| YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 204.2 |
| YVO4 (mp-19133) | <1 1 0> | <1 1 1> | 195.8 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 76.6 |
| Ag (mp-124) | <1 1 0> | <1 0 1> | 316.0 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 316.0 |
| Ag (mp-124) | <1 1 1> | <1 1 0> | 334.1 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| ThIr5 (mp-312) | 0.0044 | 0.000 | 2 |
| SrPd5 (mp-1260) | 0.0054 | 0.000 | 2 |
| NpNi5 (mp-1025137) | 0.0073 | 0.000 | 2 |
| YbNi5 (mp-2645) | 0.0038 | 0.000 | 2 |
| TmNi5 (mp-11526) | 0.0033 | 0.000 | 2 |
| UGa3Pd2 (mp-20899) | 0.0728 | 0.000 | 3 |
| CeZn3Cu2 (mp-7247) | 0.0781 | 0.000 | 3 |
| LaNi3Rh2 (mp-1018743) | 0.0936 | 0.078 | 3 |
| CeZn3Pd2 (mp-13118) | 0.0466 | 0.000 | 3 |
| CeGa3Pd2 (mp-3494) | 0.0967 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Pt |
Final Energy/Atom-6.5413 eV |
Corrected Energy-39.2479 eV
-39.2479 eV = -39.2479 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 105281
- 658356
- 645732
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)