material
CeAl3Pd2
ID:
mp-4785
DOI:
10.17188/1208398
Final Magnetic Moment-0.678 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-0.818 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. |
Density6.59 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 1 1> | <0 0 1> | 128.4 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 282.5 |
| AlN (mp-661) | <1 1 0> | <1 0 1> | 138.4 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 115.9 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 115.9 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 179.8 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 25.7 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 77.1 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 69.5 |
| GaN (mp-804) | <1 0 0> | <1 1 0> | 200.8 |
| GaN (mp-804) | <1 0 1> | <1 1 0> | 281.1 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 25.7 |
| AlN (mp-661) | <1 0 0> | <1 0 1> | 138.4 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 205.5 |
| KCl (mp-23193) | <1 0 0> | <1 0 1> | 242.2 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 242.2 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 92.7 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 333.9 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 115.9 |
| GaN (mp-804) | <1 1 1> | <1 0 1> | 276.8 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 231.8 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 138.4 |
| SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 143.0 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 46.4 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 179.8 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 242.2 |
| KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 143.0 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 255.0 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 162.3 |
| DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 160.6 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 102.7 |
| CdS (mp-672) | <1 0 1> | <1 1 0> | 200.8 |
| CdS (mp-672) | <1 1 0> | <1 0 0> | 301.4 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 185.5 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 160.6 |
| InAs (mp-20305) | <1 1 1> | <1 1 0> | 321.2 |
| Te2W (mp-22693) | <0 1 1> | <1 0 0> | 278.2 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 179.8 |
| YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 200.8 |
| YVO4 (mp-19133) | <1 1 0> | <1 1 1> | 190.7 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 115.9 |
| CdS (mp-672) | <1 1 1> | <1 1 0> | 200.8 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 128.4 |
| TePb (mp-19717) | <1 1 0> | <1 1 0> | 120.5 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 77.1 |
| LiF (mp-1138) | <1 0 0> | <1 0 1> | 242.2 |
| LiF (mp-1138) | <1 1 1> | <1 1 1> | 143.0 |
| Te2W (mp-22693) | <0 0 1> | <1 0 1> | 173.0 |
| Te2W (mp-22693) | <0 1 0> | <1 1 0> | 160.6 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 77.1 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| ScBe5 (mp-11277) | 0.0074 | 0.000 | 2 |
| EuZn5 (mp-2436) | 0.0286 | 0.000 | 2 |
| EuCu5 (mp-2066) | 0.0188 | 0.000 | 2 |
| PrCo5 (mp-2837) | 0.0019 | 0.000 | 2 |
| YFe5 (mp-11385) | 0.0355 | 0.000 | 2 |
| UAl3Pd2 (mp-4561) | 0.0560 | 0.093 | 3 |
| LaGa3Pd2 (mp-21201) | 0.0705 | 0.000 | 3 |
| GdAl3Pd2 (mp-22505) | 0.0473 | 0.000 | 3 |
| CeAl3Pt2 (mp-1025102) | 0.0735 | 0.040 | 3 |
| UAl3Ni2 (mp-2903) | 0.0160 | 0.105 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Al Pd Ce |
Final Energy/Atom-5.4062 eV |
Corrected Energy-32.4370 eV
-32.4370 eV = -32.4370 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 104633
- 657426
- 658995
- 603042
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)