material
LiCoPO4
ID:
mp-863875
DOI:
10.17188/1309956
Final Magnetic Moment36.005 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-2.338 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.097 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. |
Density3.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCoPO4 |
Band Gap2.084 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/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <1 0 1> | <0 0 1> | 318.6 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 127.4 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 318.6 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 191.1 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 318.6 |
| SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 141.9 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 318.6 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 318.6 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 318.6 |
| Ag (mp-124) | <1 0 0> | <1 0 -1> | 226.2 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 318.6 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 191.1 |
| BN (mp-984) | <1 1 0> | <1 0 1> | 169.0 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 318.6 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 127.4 |
| LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 318.6 |
| CdTe (mp-406) | <1 0 0> | <1 0 -1> | 226.2 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 318.6 |
| Fe3O4 (mp-19306) | <1 0 0> | <0 1 1> | 141.9 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 318.6 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 191.1 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 318.6 |
| MgO (mp-1265) | <1 1 0> | <0 0 1> | 318.6 |
| TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 318.6 |
| LaF3 (mp-905) | <1 1 0> | <0 0 1> | 191.1 |
| PbS (mp-21276) | <1 0 0> | <0 1 1> | 141.9 |
| Ni (mp-23) | <1 0 0> | <1 0 0> | 257.8 |
| Ni (mp-23) | <1 1 0> | <0 0 1> | 254.9 |
| LaF3 (mp-905) | <1 0 0> | <0 0 1> | 318.6 |
| BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 253.7 |
| BaTiO3 (mp-5986) | <1 1 0> | <0 1 1> | 141.9 |
| BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 253.7 |
| PbS (mp-21276) | <1 1 0> | <0 0 1> | 254.9 |
| InP (mp-20351) | <1 0 0> | <0 1 1> | 141.9 |
| InP (mp-20351) | <1 1 0> | <0 0 1> | 254.9 |
| TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 318.6 |
| InSb (mp-20012) | <1 0 0> | <1 0 -1> | 226.2 |
| SiC (mp-11714) | <0 0 1> | <0 0 1> | 318.6 |
| MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 254.9 |
| MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 254.9 |
| MoSe2 (mp-1634) | <1 1 1> | <0 0 1> | 254.9 |
| Si (mp-149) | <1 1 0> | <0 0 1> | 127.4 |
| Au (mp-81) | <1 0 0> | <1 0 -1> | 226.2 |
| WSe2 (mp-1821) | <1 1 0> | <1 1 -1> | 169.9 |
| NaCl (mp-22862) | <1 1 0> | <0 0 1> | 318.6 |
| ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 318.6 |
| ZrO2 (mp-2858) | <1 1 -1> | <1 0 -1> | 226.2 |
| YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 318.6 |
| YAlO3 (mp-3792) | <1 1 0> | <1 0 -1> | 113.1 |
| SiC (mp-8062) | <1 1 0> | <0 0 1> | 318.6 |
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 |
|---|---|---|---|
| LiFePO4 (mp-774269) | 0.1527 | 0.076 | 4 |
| LiCuPO4 (mp-759365) | 0.1730 | 0.106 | 4 |
| LiMnPO4 (mp-690866) | 0.4227 | 0.048 | 4 |
| LiCuPO4 (mp-758542) | 0.3313 | 0.109 | 4 |
| LiMnPO4 (mp-761539) | 0.2516 | 0.059 | 4 |
| Li3SbS3 (mp-775806) | 0.6519 | 0.040 | 3 |
| CaGa4O7 (mp-17914) | 0.6498 | 0.000 | 3 |
| Li4MnF7 (mp-767161) | 0.6514 | 0.051 | 3 |
| Cu2SeO4 (mp-578931) | 0.6572 | 0.015 | 3 |
| Li4CuF7 (mp-753130) | 0.6992 | 0.084 | 3 |
| Li2PWO4F (mp-632990) | 0.6983 | 0.293 | 5 |
| NaLiZnP2O7 (mp-676483) | 0.6581 | 0.000 | 5 |
| Li3FePCO7 (mp-769945) | 0.7187 | 0.037 | 5 |
| Li3ZnPCO7 (mp-772753) | 0.6975 | 0.043 | 5 |
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-6.5494 eV |
Corrected Energy-606.3436 eV
-606.3436 eV = -550.1457 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 22.4880 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)