material
LiAl
ID:
mp-1079240
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 OrderingNM |
Formation Energy / Atom-0.091 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.087 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. |
Density1.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiAl |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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 |
|---|---|---|---|
| K2NaAs (mp-34127) | 0.1546 | 0.000 | 3 |
| Li2ZnSi (mp-571566) | 0.1585 | 0.000 | 3 |
| Li2CuP (mp-12029) | 0.0380 | 0.000 | 3 |
| Mg2SiPt (mp-14793) | 0.1565 | 0.000 | 3 |
| Li2CuAs (mp-15686) | 0.0952 | 0.000 | 3 |
| Mg3Au (mp-11251) | 0.3625 | 0.216 | 2 |
| Al3Ir (mp-2294) | 0.3843 | 0.000 | 2 |
| Mg3Au (mp-1078964) | 0.4022 | 0.021 | 2 |
| Li3P (mp-736) | 0.4061 | 0.000 | 2 |
| NaTl (mp-1079298) | 0.1823 | 0.062 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Al |
Final Energy/Atom-2.9182 eV |
Corrected Energy-23.3458 eV
Uncorrected energy = -23.3458 eV
Corrected energy = -23.3458 eV
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 262069
Submitted by
User remarks:
- Lithium aluminium
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)