material
LiCo2P3O10
ID:
mp-540203
DOI:
10.17188/1263757
Final Magnetic Moment12.014 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-2.409 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 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. |
Density2.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCoPO4 + Co(PO3)2 |
Band Gap3.064 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 ↑ ↓
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 FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 173.6 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 234.6 |
| KCl (mp-23193) | <1 1 0> | <1 0 0> | 234.6 |
| InAs (mp-20305) | <1 0 0> | <1 0 -1> | 297.4 |
| InAs (mp-20305) | <1 1 0> | <1 0 0> | 156.4 |
| CdS (mp-672) | <1 0 0> | <1 0 1> | 173.6 |
| TePb (mp-19717) | <1 1 0> | <1 0 0> | 234.6 |
| Ag (mp-124) | <1 0 0> | <1 0 1> | 173.6 |
| Ag (mp-124) | <1 1 0> | <1 0 -1> | 99.1 |
| BN (mp-984) | <1 0 0> | <0 1 0> | 211.1 |
| LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 234.6 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 173.6 |
| CdTe (mp-406) | <1 1 0> | <1 0 0> | 312.8 |
| TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 235.5 |
| TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 235.5 |
| LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 234.6 |
| Fe3O4 (mp-19306) | <1 0 0> | <1 0 -1> | 297.4 |
| TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 235.5 |
| C (mp-66) | <1 1 0> | <1 0 -1> | 198.3 |
| Mg (mp-153) | <1 0 1> | <1 0 -1> | 297.4 |
| PbS (mp-21276) | <1 0 0> | <1 0 -1> | 297.4 |
| PbS (mp-21276) | <1 1 0> | <1 0 0> | 156.4 |
| InP (mp-20351) | <1 1 0> | <1 0 -1> | 99.1 |
| Ni (mp-23) | <1 1 0> | <1 0 0> | 156.4 |
| Ni (mp-23) | <1 1 1> | <1 0 -1> | 297.4 |
| InSb (mp-20012) | <1 1 0> | <1 0 0> | 312.8 |
| BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 234.6 |
| BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 234.6 |
| NdGaO3 (mp-3196) | <1 1 1> | <1 0 -1> | 198.3 |
| Ga2O3 (mp-886) | <1 1 0> | <1 0 -1> | 297.4 |
| Au (mp-81) | <1 0 0> | <1 0 1> | 173.6 |
| Au (mp-81) | <1 1 0> | <1 0 -1> | 99.1 |
| CdSe (mp-2691) | <1 1 0> | <1 0 0> | 156.4 |
| WS2 (mp-224) | <1 1 0> | <0 0 1> | 235.5 |
| C (mp-48) | <1 1 1> | <1 0 0> | 312.8 |
| ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 312.8 |
| ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 117.8 |
| YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 234.6 |
| MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 235.5 |
| MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 312.8 |
| ZnO (mp-2133) | <0 0 1> | <1 0 -1> | 198.3 |
| ZnO (mp-2133) | <1 0 0> | <1 0 1> | 173.6 |
| LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 235.5 |
| Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 234.6 |
| ZnTe (mp-2176) | <1 0 0> | <1 0 -1> | 297.4 |
| ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 156.4 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Li2Si2NiO6 (mp-767313) | 0.4810 | 0.092 | 4 |
| Li3B(PO4)2 (mp-1020022) | 0.4521 | 0.014 | 4 |
| LiMn2P3O10 (mp-32001) | 0.2319 | 0.043 | 4 |
| LiCuPO4 (mp-673128) | 0.5092 | 0.135 | 4 |
| Li2Fe(SiO3)2 (mp-763619) | 0.5126 | 0.058 | 4 |
| SiO2 (mp-556537) | 0.4853 | 0.247 | 2 |
| BaBi4O7 (mvc-1177) | 0.4986 | 0.370 | 3 |
| BaSb4O7 (mvc-1178) | 0.5392 | 0.495 | 3 |
| Sn3PO6 (mp-1006619) | 0.5744 | 0.118 | 3 |
| Hg4P2O7 (mp-29710) | 0.4773 | 0.000 | 3 |
| CuPO3 (mp-766856) | 0.5783 | 0.099 | 3 |
| TlZnSClO4 (mp-23146) | 0.6214 | 0.000 | 5 |
| KNaLi2(SO4)2 (mp-14484) | 0.6895 | 0.000 | 5 |
| KLiZnP2O7 (mp-554164) | 0.7068 | 0.000 | 5 |
| LiTlPHO3 (mp-772968) | 0.7017 | 0.007 | 5 |
| NaLi2B(PO4)2 (mp-1020646) | 0.4850 | 0.000 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points20 |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co Li_sv O P |
Final Energy/Atom-6.8418 eV |
Corrected Energy-240.4797 eV
-240.4797 eV = -218.9379 eV (uncorrected energy) - 14.0458 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:
- Li ion battery electrode
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)