material
CePt5
ID:
mp-542777
DOI:
10.17188/1266718
Final Magnetic Moment-0.015 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-0.714 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. |
Density16.55 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 ↑ ↓
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) | <0 0 1> | <0 0 1> | 25.1 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 69.5 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 75.3 |
| LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 124.7 |
| LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 125.6 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 25.1 |
| AlN (mp-661) | <1 0 0> | <1 0 1> | 173.7 |
| AlN (mp-661) | <1 0 1> | <1 1 0> | 207.8 |
| AlN (mp-661) | <1 1 0> | <1 0 1> | 138.9 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 168.0 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 120.0 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 168.0 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 175.8 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 192.0 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 166.2 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 175.8 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 120.0 |
| GaN (mp-804) | <1 0 1> | <1 1 0> | 290.9 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 120.0 |
| GaN (mp-804) | <1 1 1> | <1 0 1> | 277.9 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 240.0 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 138.9 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 240.0 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 48.0 |
| SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 166.2 |
| KCl (mp-23193) | <1 0 0> | <1 0 1> | 243.1 |
| KCl (mp-23193) | <1 1 0> | <1 1 0> | 166.2 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 150.7 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 168.0 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 216.0 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 326.4 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 192.0 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 166.2 |
| InAs (mp-20305) | <1 1 1> | <1 1 0> | 332.5 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 175.8 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 243.1 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 249.4 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 312.6 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 175.8 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 120.0 |
| CdS (mp-672) | <1 0 1> | <1 1 0> | 290.9 |
| CdS (mp-672) | <1 1 0> | <1 0 1> | 347.3 |
| CdS (mp-672) | <1 1 1> | <1 0 0> | 311.9 |
| LiF (mp-1138) | <1 0 0> | <1 1 0> | 83.1 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 249.4 |
| LiF (mp-1138) | <1 1 1> | <1 0 1> | 312.6 |
| Te2W (mp-22693) | <0 0 1> | <1 0 1> | 173.7 |
| Te2W (mp-22693) | <0 1 0> | <1 1 1> | 339.9 |
| Te2W (mp-22693) | <0 1 1> | <1 0 0> | 120.0 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 175.8 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| EuAu5 (mp-510098) | 0.0189 | 0.000 | 2 |
| ErRh5 (mp-1805) | 0.0201 | 0.097 | 2 |
| DyRh5 (mp-30620) | 0.0064 | 0.085 | 2 |
| TbRh5 (mp-11562) | 0.0202 | 0.078 | 2 |
| CeCo5 (mp-764) | 0.0229 | 0.019 | 2 |
| UGa3Pd2 (mp-20899) | 0.1431 | 0.000 | 3 |
| HoCo3Cu2 (mp-1018723) | 0.0490 | 0.051 | 3 |
| LaNi3Rh2 (mp-1018743) | 0.0144 | 0.078 | 3 |
| CeZn3Pd2 (mp-13118) | 0.0356 | 0.000 | 3 |
| CeGa3Pd2 (mp-3494) | 0.1462 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Ce Pt |
Final Energy/Atom-6.7497 eV |
Corrected Energy-40.4979 eV
-40.4979 eV = -40.4979 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 602756
- 621875
- 621867
- 102259
- 102260
- 621879
- 150747
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)