material
Li2Co2(SO4)3
ID:
mp-770160
DOI:
10.17188/1299545
Final Magnetic Moment12.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.060 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.020 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. |
Density3.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoSO4 + Li2SO4 |
Band Gap2.703 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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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Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 304.2 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 76.0 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 228.1 |
| GaN (mp-804) | <1 0 1> | <1 1 1> | 191.9 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 105.1 |
| KCl (mp-23193) | <1 1 0> | <1 0 0> | 228.1 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 304.2 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 76.0 |
| InAs (mp-20305) | <1 1 0> | <1 0 -1> | 105.1 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 304.2 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 210.3 |
| LiF (mp-1138) | <1 1 0> | <1 0 -1> | 210.3 |
| Ag (mp-124) | <1 0 0> | <1 1 0> | 257.2 |
| Al (mp-134) | <1 1 0> | <1 0 -1> | 210.3 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 304.2 |
| TeO2 (mp-2125) | <0 1 0> | <1 0 -1> | 210.3 |
| TeO2 (mp-2125) | <1 0 0> | <1 0 -1> | 210.3 |
| Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 226.1 |
| Fe3O4 (mp-19306) | <1 1 0> | <1 0 -1> | 105.1 |
| MgO (mp-1265) | <1 0 0> | <1 0 0> | 304.2 |
| TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 228.1 |
| C (mp-66) | <1 1 0> | <1 0 1> | 161.5 |
| PbS (mp-21276) | <1 1 0> | <1 0 -1> | 105.1 |
| Ni (mp-23) | <1 0 0> | <1 0 0> | 304.2 |
| Ni (mp-23) | <1 1 0> | <1 0 -1> | 105.1 |
| PbSe (mp-2201) | <1 0 0> | <1 0 0> | 76.0 |
| PbSe (mp-2201) | <1 1 0> | <1 0 -1> | 105.1 |
| NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 152.1 |
| NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 304.2 |
| Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 304.2 |
| Ga2O3 (mp-886) | <1 1 0> | <1 0 -1> | 210.3 |
| CdSe (mp-2691) | <1 0 0> | <1 0 0> | 76.0 |
| CdSe (mp-2691) | <1 1 0> | <1 0 -1> | 105.1 |
| C (mp-48) | <0 0 1> | <1 0 -1> | 105.1 |
| C (mp-48) | <1 1 1> | <1 0 0> | 304.2 |
| WSe2 (mp-1821) | <1 1 0> | <1 1 0> | 257.2 |
| CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 152.1 |
| CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 207.4 |
| CsI (mp-614603) | <1 0 0> | <1 0 0> | 304.2 |
| GaSb (mp-1156) | <1 1 0> | <1 0 -1> | 105.1 |
| SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 304.2 |
| Cu (mp-30) | <1 1 0> | <1 1 0> | 128.6 |
| Cu (mp-30) | <1 1 1> | <1 0 0> | 228.1 |
| ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 76.0 |
| ZnTe (mp-2176) | <1 1 0> | <1 0 -1> | 105.1 |
| InP (mp-20351) | <1 1 0> | <1 0 0> | 152.1 |
| BaTiO3 (mp-5986) | <1 0 1> | <1 0 -1> | 210.3 |
| SiC (mp-11714) | <1 0 1> | <0 0 1> | 226.1 |
| SiC (mp-8062) | <1 0 0> | <1 0 0> | 76.0 |
| SiC (mp-8062) | <1 1 0> | <1 0 1> | 161.5 |
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 |
|---|---|---|---|
| Li2Fe2(SO4)3 (mp-770309) | 0.0904 | 0.017 | 4 |
| Li2V2(SO4)3 (mp-566770) | 0.1826 | 0.043 | 4 |
| Li2Ni2(SO4)3 (mp-770109) | 0.0482 | 0.015 | 4 |
| Li2Mn2(SO4)3 (mp-770262) | 0.2686 | 0.008 | 4 |
| Na3V2(PO4)3 (mp-764131) | 0.4664 | 0.035 | 4 |
| Al10Ge2O19 (mp-28499) | 0.5178 | 0.030 | 3 |
| Cr5(PO4)4 (mp-775246) | 0.4680 | 0.008 | 3 |
| Mg2V2O7 (mp-32500) | 0.4832 | 0.000 | 3 |
| Cr7(PO4)6 (mp-505154) | 0.5340 | 0.002 | 3 |
| Cr5(PO4)4 (mp-540446) | 0.4567 | 0.008 | 3 |
| Li7TiCr3(PO4)6 (mp-850412) | 0.4026 | 0.086 | 5 |
| Li7CrFe3(PO4)6 (mp-765435) | 0.3740 | 0.056 | 5 |
| Li4Mn5P6WO24 (mp-771110) | 0.4689 | 0.080 | 5 |
| Li7Cr3Co(PO4)6 (mp-780115) | 0.4721 | 0.073 | 5 |
| Li8TiMn3(PO4)6 (mp-780178) | 0.3942 | 0.083 | 5 |
| Li4Mn2Fe3Sb(PO4)6 (mp-776752) | 0.5381 | 0.083 | 6 |
| Li4Mn3NbV2(PO4)6 (mp-770640) | 0.5192 | 0.098 | 6 |
| Li4Mn3CuNi2(PO4)6 (mp-775323) | 0.5012 | 0.100 | 6 |
| Li4V3Cr2Co(PO4)6 (mp-771298) | 0.5043 | 0.078 | 6 |
| LiVFeP2(HO5)2 (mp-767445) | 0.5458 | 0.006 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points20 |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co S O |
Final Energy/Atom-6.0325 eV |
Corrected Energy-257.5661 eV
-257.5661 eV = -229.2343 eV (uncorrected energy) - 20.8357 eV (MP Anion Correction) - 7.4960 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
Submitted by
User remarks:
- supplementary compounds from MIT matgen database
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)