material
Ce(Al10Cr)2
ID:
mp-3910
DOI:
10.17188/1207612
Final Magnetic Moment2.235 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.171 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. |
Density3.45 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
Electronic Structure
Band Structure and Density of States
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
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Elasticity
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Mg3(MnAl9)2 (mp-684027) | 0.0490 | 0.011 | 3 |
| Y(Zn10Ru)2 (mp-640315) | 0.0597 | 0.000 | 3 |
| Tb(Zn10Fe)2 (mp-12817) | 0.0423 | 0.000 | 3 |
| Ce(Al10Co)2 (mp-16966) | 0.0473 | 0.059 | 3 |
| Gd(Al10Cr)2 (mp-658303) | 0.0531 | 0.210 | 3 |
| Be22Mo (mp-30440) | 0.1305 | 0.020 | 2 |
| Be22W (mp-30444) | 0.1378 | 0.018 | 2 |
| Be22Re (mp-569364) | 0.1163 | 0.000 | 2 |
| ZrZn22 (mp-30888) | 0.3533 | 0.000 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Al Cr_pv |
Final Energy/Atom-4.5252 eV |
Corrected Energy-208.1577 eV
-208.1577 eV = -208.1577 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 108774
- 107762
- 236266
- 107751
Submitted by
User remarks:
- Cerium chromium aluminum (1/2/20)
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)