material
Li5SbS
ID:
mp-767407
DOI:
10.17188/1297581
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-0.938 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.094 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. |
Density2.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Sb + Li2S |
Band Gap0.783 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 MauguinP21 [4] |
HallP 2yb |
Point Group2 |
Crystal Systemmonoclinic |
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%)
X-Ray Absorption Spectra
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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] |
|---|---|---|---|
| GaN (mp-804) | <1 0 1> | <0 0 1> | 272.9 |
| GaN (mp-804) | <1 1 0> | <1 0 1> | 291.9 |
| GaN (mp-804) | <1 1 1> | <0 1 1> | 157.5 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 97.3 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 163.7 |
| KCl (mp-23193) | <1 1 0> | <1 0 0> | 237.5 |
| DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 314.9 |
| CdS (mp-672) | <1 0 0> | <1 0 1> | 291.9 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 218.3 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 109.2 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 272.9 |
| BN (mp-984) | <1 0 1> | <0 1 0> | 340.4 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 272.9 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 272.9 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 236.2 |
| LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 218.3 |
| MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 272.9 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 163.7 |
| SiC (mp-7631) | <1 0 0> | <0 0 1> | 327.5 |
| SiC (mp-7631) | <1 0 1> | <0 1 0> | 283.7 |
| SiC (mp-7631) | <1 1 0> | <0 0 1> | 163.7 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 1 1> | 236.2 |
| Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 218.3 |
| TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 314.9 |
| GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 158.3 |
| Mg (mp-153) | <1 1 0> | <1 0 1> | 291.9 |
| KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 1> | 225.3 |
| LaF3 (mp-905) | <0 0 1> | <0 0 1> | 327.5 |
| PbS (mp-21276) | <1 0 0> | <1 0 1> | 291.9 |
| PbS (mp-21276) | <1 1 0> | <1 0 0> | 158.3 |
| TbScO3 (mp-31119) | <1 1 0> | <0 1 1> | 314.9 |
| PbSe (mp-2201) | <1 0 0> | <1 0 0> | 79.2 |
| BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 79.2 |
| BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 283.7 |
| BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 237.5 |
| BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 218.3 |
| NdGaO3 (mp-3196) | <0 0 1> | <0 1 1> | 157.5 |
| NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 163.7 |
| NdGaO3 (mp-3196) | <1 0 0> | <0 1 0> | 170.2 |
| NdGaO3 (mp-3196) | <1 1 0> | <0 1 1> | 314.9 |
| SiC (mp-11714) | <0 0 1> | <0 0 1> | 163.7 |
| SiC (mp-11714) | <1 0 0> | <0 1 0> | 283.7 |
| SiC (mp-11714) | <1 0 1> | <1 1 1> | 225.3 |
| MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 316.6 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 291.9 |
| LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 292.2 |
| AlN (mp-661) | <0 0 1> | <0 1 0> | 170.2 |
| AlN (mp-661) | <1 1 0> | <0 1 0> | 340.4 |
| AlN (mp-661) | <1 1 1> | <1 1 0> | 292.2 |
| CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 292.2 |
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 |
|---|---|---|---|
| BaMg6Fe (mp-1099278) | 0.6427 | 0.391 | 3 |
| Ce7(GePd2)2 (mp-683992) | 0.5362 | 0.201 | 3 |
| Mg6ZrB (mp-1022493) | 0.5750 | 0.514 | 3 |
| SrLa5F17 (mp-675492) | 0.5645 | 0.023 | 3 |
| Na6TlSb4 (mp-542387) | 0.5595 | 0.049 | 3 |
| Mg4Si3 (mp-1074279) | 0.5653 | 0.178 | 2 |
| Mg4Si3 (mp-1074350) | 0.5659 | 0.210 | 2 |
| Mg4Si3 (mp-1074526) | 0.4597 | 0.167 | 2 |
| ZrCu (mp-1080022) | 0.4766 | 0.022 | 2 |
| Nd2Sn3 (mp-30290) | 0.5119 | 0.000 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Sb S |
Final Energy/Atom-3.3871 eV |
Corrected Energy-97.4917 eV
-97.4917 eV = -94.8378 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
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)