material
Li
ID:
mp-1063005
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 / Atom0.019 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.019 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. |
Density0.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi |
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 MauguinP6/mmm [191] |
Hall-P 6 2 |
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
Visualize with ELATE
Stiffness Tensor Cij (GPa) |
|||||
|---|---|---|---|---|---|
| 28 | 13 | 1 | 0 | 0 | -1 |
| 13 | 27 | 2 | 0 | 0 | 1 |
| 1 | 2 | 37 | 0 | 0 | 1 |
| 0 | 0 | 0 | 3 | 0 | 0 |
| 0 | 0 | 0 | 0 | 3 | 0 |
| -1 | 1 | 1 | 0 | 0 | 8 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
|---|---|---|---|---|---|
| 46.5 | -22.2 | -0.4 | 0 | 0 | 7.9 |
| -22.2 | 47.6 | -1.7 | 0 | 0 | -5.9 |
| -0.4 | -1.7 | 27.3 | 0 | 0 | -2.4 |
| 0 | 0 | 0 | 372 | -14.4 | 0 |
| 0 | 0 | 0 | -14.4 | 388.5 | 0 |
| 7.9 | -5.9 | -2.4 | 0 | 0 | 122.5 |
Shear Modulus GV8 GPa |
Bulk Modulus KV14 GPa |
Shear Modulus GR5 GPa |
Bulk Modulus KR14 GPa |
Shear Modulus GVRH6 GPa |
Bulk Modulus KVRH14 GPa |
Elastic Anisotropy3.38 |
Poisson's Ratio0.30 |
Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| USnPd (mp-20762) | 0.0463 | 0.000 | 3 |
| MnCoSn (mp-1024996) | 0.0199 | 0.367 | 3 |
| VFeSb (mp-1077808) | 0.0239 | 0.468 | 3 |
| UCuSn (mp-1072756) | 0.0394 | 0.112 | 3 |
| SrAgSb (mp-11217) | 0.0647 | 0.214 | 3 |
| NiS2 (mp-849075) | 0.0380 | 1.104 | 2 |
| U2Ti (mp-1709) | 0.0329 | 0.000 | 2 |
| UHg2 (mp-1754) | 0.0353 | 0.108 | 2 |
| NbAu2 (mp-1606) | 0.0022 | 0.000 | 2 |
| In2Bi (mp-571172) | 0.0029 | 0.090 | 2 |
| Ti (mp-72) | 0.3085 | 0.000 | 1 |
| Hf (mp-1009460) | 0.2980 | 0.045 | 1 |
| Hg (mp-10861) | 0.0259 | 0.003 | 1 |
Calculation Summary
Elasticity
MethodologyStructure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv |
Final Energy/Atom-1.8903 eV |
Corrected Energy-5.6710 eV
-5.6710 eV = -5.6710 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 1035
Submitted by
User remarks:
- Indium lithium manganese fluoride (1/1/1/6)
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)