material
YbNi3
ID:
mp-1095559
Final Magnetic Moment0.759 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.362 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. |
Density10.56 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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%)
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 |
|---|---|---|---|
| YbAl2Cu (mp-977428) | 0.2983 | 0.000 | 3 |
| GdMg2Ni9 (mp-567249) | 0.2753 | 0.451 | 3 |
| SmMg2Ni9 (mp-569494) | 0.2878 | 0.000 | 3 |
| CaMg2Ni9 (mp-12695) | 0.2504 | 0.003 | 3 |
| Ca3Al7Ag2 (mp-11430) | 0.2566 | 0.000 | 3 |
| HoCo3 (mp-1095334) | 0.0893 | 0.000 | 2 |
| ErCo3 (mp-569493) | 0.0911 | 0.000 | 2 |
| ErCo3 (mp-411) | 0.0980 | 0.000 | 2 |
| YIr3 (mp-1095497) | 0.0528 | 0.023 | 2 |
| ThFe3 (mp-30638) | 0.0930 | 0.205 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 Ni_pv |
Final Energy/Atom-5.0817 eV |
Corrected Energy-60.9800 eV
-60.9800 eV = -60.9800 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 647115
- 647110
Submitted by
User remarks:
- Nickel ytterbium (3/1)
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)