material
Li21Si5
ID:
mp-29720
DOI:
10.17188/1204192
Final Magnetic Moment-1.238 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-0.222 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. |
Density1.19 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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
Crystal Systemcubic |
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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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 |
|---|---|---|---|
| Ca4Hg9 (mp-12541) | 0.6199 | 0.028 | 2 |
| HfZn16 (mp-1016106) | 0.5724 | 0.000 | 2 |
| TiZn16 (mp-2327) | 0.5682 | 0.000 | 2 |
| ZrZn16 (mp-1016109) | 0.5766 | 0.000 | 2 |
| NbZn16 (mp-640041) | 0.5703 | 0.003 | 2 |
| Al17(Re2Si)2 (mp-16569) | 0.6769 | 0.000 | 3 |
| K14(Tl7Cd3)3 (mp-569896) | 0.6616 | 0.000 | 3 |
| Rb28(Mg3In17)3 (mp-675046) | 0.6932 | 0.000 | 3 |
| SrLa5F17 (mp-675492) | 0.6647 | 0.023 | 3 |
| Al3Fe2Si3 (mp-29066) | 0.6798 | 0.000 | 3 |
| Co (mp-669382) | 0.6919 | 0.120 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points10 |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Si |
Final Energy/Atom-2.8071 eV |
Corrected Energy-291.9397 eV
-291.9397 eV = -291.9397 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 167675
- 40751
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)