material
Li2CoP2O7
ID:
mp-778917
DOI:
10.17188/1305972
Final Magnetic Moment3.000 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-2.496 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.057 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. |
Density2.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCoPO4 + LiPO3 |
Band Gap3.108 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
Crystal Systemorthorhombic |
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) | <1 0 0> | <1 0 1> | 164.9 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 164.9 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 221.6 |
| Te2W (mp-22693) | <1 0 0> | <0 0 1> | 295.5 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 295.5 |
| Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 186.6 |
| GaSe (mp-1943) | <1 0 0> | <0 1 1> | 136.2 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 136.2 |
| BN (mp-984) | <1 0 0> | <0 1 1> | 136.2 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 295.5 |
| BN (mp-984) | <1 1 0> | <0 1 0> | 228.9 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 221.6 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 295.5 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 147.8 |
| SiC (mp-7631) | <1 0 0> | <1 1 0> | 186.6 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 221.6 |
| TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 295.5 |
| GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 164.9 |
| GdScO3 (mp-5690) | <0 1 1> | <1 0 1> | 164.9 |
| LaF3 (mp-905) | <1 0 0> | <0 0 1> | 221.6 |
| LaF3 (mp-905) | <1 1 0> | <1 1 0> | 186.6 |
| GaP (mp-2490) | <1 1 0> | <0 0 1> | 295.5 |
| Ni (mp-23) | <1 0 0> | <1 0 0> | 147.4 |
| TbScO3 (mp-31119) | <0 1 1> | <1 0 1> | 164.9 |
| TbScO3 (mp-31119) | <1 0 1> | <1 0 1> | 164.9 |
| NdGaO3 (mp-3196) | <1 0 1> | <1 0 1> | 164.9 |
| Au (mp-81) | <1 0 0> | <0 1 0> | 228.9 |
| MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 147.8 |
| Ga2O3 (mp-886) | <1 0 1> | <1 1 0> | 186.6 |
| Si (mp-149) | <1 1 0> | <0 0 1> | 295.5 |
| C (mp-48) | <1 0 0> | <0 0 1> | 295.5 |
| C (mp-48) | <1 0 1> | <0 0 1> | 295.5 |
| WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 147.4 |
| ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 221.6 |
| ZrO2 (mp-2858) | <1 1 -1> | <0 1 0> | 228.9 |
| YAlO3 (mp-3792) | <1 1 0> | <0 1 0> | 114.4 |
| CdWO4 (mp-19387) | <1 0 1> | <0 1 1> | 136.2 |
| TiO2 (mp-390) | <1 0 0> | <0 0 1> | 73.9 |
| ZnO (mp-2133) | <1 0 1> | <0 0 1> | 295.5 |
| MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 186.6 |
| SrTiO3 (mp-4651) | <1 0 1> | <1 0 1> | 164.9 |
| LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 295.5 |
| LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 221.6 |
| LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 221.6 |
| CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 295.5 |
| LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 147.8 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Na2V2O5 (mp-780306) | 0.5365 | 0.099 | 3 |
| Mg3(AsO4)2 (mp-770734) | 0.4566 | 0.043 | 3 |
| Fe3(PO4)2 (mp-636647) | 0.5059 | 0.019 | 3 |
| Ni3(PO4)2 (mp-771911) | 0.4760 | 0.038 | 3 |
| Na2Ge2O5 (mp-771248) | 0.5760 | 0.012 | 3 |
| LiCuPO4 (mp-758918) | 0.4160 | 0.101 | 4 |
| LiCuPO4 (mp-759627) | 0.4898 | 0.079 | 4 |
| LiNiPO4 (mp-762243) | 0.4062 | 0.088 | 4 |
| LiNiPO4 (mp-766651) | 0.4621 | 0.084 | 4 |
| LiFe2(PO4)2 (mp-768323) | 0.4234 | 0.089 | 4 |
| BaZn2As3HO11 (mp-758313) | 0.7197 | 0.011 | 5 |
| Na2Li2V3P2O13 (mp-853239) | 0.6908 | 0.064 | 5 |
| NaLiZnP2O7 (mp-676483) | 0.5110 | 0.000 | 5 |
| Li7CuAs4ClO14 (mp-769204) | 0.6881 | 0.082 | 5 |
| Sr2AlCr2GaO7 (mvc-312) | 0.6276 | 0.178 | 5 |
| KMg3AlSi3(O5F)2 (mp-684841) | 0.6824 | 0.229 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co P O |
Final Energy/Atom-6.6210 eV |
Corrected Energy-689.9320 eV
-689.9320 eV = -635.6118 eV (uncorrected energy) - 39.3282 eV (MP Anion Correction) - 14.9920 eV (MP Advanced 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)