material
LiSi
ID:
mp-570363
DOI:
10.17188/1275655
- Large change in a lattice parameter during relaxation.
- Large change in volume during relaxation.
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 / Atom0.009 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.206 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 ToLiSi |
Band Gap1.384 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 MauguinI41/a [88] |
HallI 4bw 1bw |
Point Group4/m |
Crystal Systemtetragonal |
Band Structure
Density of States
sign indicates spin ↑ ↓
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
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <1 1 0> | <1 0 0> | 307.1 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 230.3 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 307.1 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 307.1 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 207.4 |
| CdS (mp-672) | <1 0 0> | <1 0 1> | 258.0 |
| LiF (mp-1138) | <1 0 0> | <1 1 0> | 217.1 |
| LiF (mp-1138) | <1 1 1> | <1 0 0> | 230.3 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 103.7 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 129.0 |
| TePb (mp-19717) | <1 0 0> | <1 1 0> | 217.1 |
| Ag (mp-124) | <1 0 0> | <1 0 1> | 258.0 |
| BN (mp-984) | <1 0 0> | <1 0 0> | 76.8 |
| BN (mp-984) | <1 0 1> | <1 0 1> | 258.0 |
| BN (mp-984) | <1 1 0> | <1 0 0> | 230.3 |
| Al (mp-134) | <1 1 1> | <1 0 0> | 230.3 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 129.0 |
| CdTe (mp-406) | <1 0 0> | <1 1 0> | 217.1 |
| MgO (mp-1265) | <1 1 0> | <1 0 0> | 76.8 |
| C (mp-66) | <1 0 0> | <1 1 0> | 217.1 |
| C (mp-66) | <1 1 0> | <1 0 0> | 307.1 |
| GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 230.3 |
| LaF3 (mp-905) | <1 0 0> | <1 1 0> | 108.6 |
| PbS (mp-21276) | <1 1 0> | <1 0 0> | 153.5 |
| Ni (mp-23) | <1 0 0> | <0 0 1> | 207.4 |
| BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 207.4 |
| BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 230.3 |
| SiC (mp-11714) | <1 0 0> | <1 0 0> | 153.5 |
| MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 153.5 |
| Au (mp-81) | <1 0 0> | <1 0 1> | 258.0 |
| WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 153.5 |
| ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 230.3 |
| Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 103.7 |
| YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 76.8 |
| YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 230.3 |
| CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 230.3 |
| TiO2 (mp-390) | <0 0 1> | <1 0 0> | 230.3 |
| TiO2 (mp-390) | <1 0 1> | <1 0 0> | 76.8 |
| MgF2 (mp-1249) | <1 0 0> | <1 1 0> | 217.1 |
| MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 230.3 |
| Cu (mp-30) | <1 0 0> | <0 0 1> | 103.7 |
| LiAlO2 (mp-3427) | <0 0 1> | <1 1 0> | 108.6 |
| LiAlO2 (mp-3427) | <1 1 1> | <1 1 0> | 108.6 |
| Fe2O3 (mp-24972) | <1 0 1> | <1 1 0> | 217.1 |
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 |
|---|---|---|---|
| Ba(NdS2)2 (mp-34459) | 0.7149 | 0.052 | 3 |
| Ba(NdSe2)2 (mp-36007) | 0.7263 | 0.015 | 3 |
| Ba(CeS2)2 (mp-38417) | 0.7169 | 0.060 | 3 |
| Sr(ErS2)2 (mp-38728) | 0.7167 | 0.094 | 3 |
| Ni2GeP (mp-618929) | 0.7202 | 0.030 | 3 |
| NaSb (mp-7944) | 0.6385 | 0.000 | 2 |
| LiP (mp-9588) | 0.7145 | 0.000 | 2 |
| BiO2 (mvc-15971) | 0.6635 | 0.485 | 2 |
| MgSi (mp-1073728) | 0.6816 | 0.142 | 2 |
| CrBi (mp-1079128) | 0.6477 | 0.607 | 2 |
| Na (mp-1079952) | 0.6640 | 0.069 | 1 |
| K (mp-1080043) | 0.7132 | 0.074 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Si |
Final Energy/Atom-3.6581 eV |
Corrected Energy-58.5288 eV
-58.5288 eV = -58.5288 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 96509
Submitted by
User remarks:
- Lithium silicide
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)