material
Li4Co2(PO4)3
ID:
mp-773927
DOI:
10.17188/1302217
Final Magnetic Moment10.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFerri |
Formation Energy / Atom-2.418 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.061 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. |
Density3.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoPO4 + LiCoPO4 + Li4P2O7 + CoO2 |
Band Gap0.000 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <1 -1 1> | 235.6 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 273.3 |
| AlN (mp-661) | <1 1 0> | <0 1 1> | 239.9 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 205.0 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 273.3 |
| GaN (mp-804) | <0 0 1> | <1 0 -1> | 153.6 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 306.5 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 273.3 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 183.9 |
| SiO2 (mp-6930) | <1 1 0> | <1 -1 0> | 137.7 |
| SiO2 (mp-6930) | <1 1 1> | <1 -1 -1> | 104.1 |
| KCl (mp-23193) | <1 1 0> | <1 -1 1> | 235.6 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 273.3 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 183.9 |
| InAs (mp-20305) | <1 1 0> | <1 -1 -1> | 104.1 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 273.3 |
| KTaO3 (mp-3614) | <1 1 0> | <1 -1 -1> | 208.2 |
| CdS (mp-672) | <1 0 0> | <1 -1 1> | 235.6 |
| LiF (mp-1138) | <1 1 0> | <1 -1 -1> | 208.2 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 306.5 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 183.9 |
| TePb (mp-19717) | <1 1 0> | <1 -1 1> | 235.6 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 273.3 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 68.3 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 306.5 |
| BN (mp-984) | <1 0 1> | <1 0 0> | 205.0 |
| BN (mp-984) | <1 1 1> | <1 0 -1> | 307.2 |
| LiNbO3 (mp-3731) | <0 0 1> | <1 -1 1> | 235.6 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 -1 1> | 314.1 |
| MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 273.3 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 273.3 |
| Al (mp-134) | <1 1 0> | <1 -1 -1> | 208.2 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 306.5 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 209.3 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 245.2 |
| LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 136.6 |
| LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 273.3 |
| CdTe (mp-406) | <1 1 0> | <1 -1 1> | 314.1 |
| TeO2 (mp-2125) | <0 1 0> | <1 -1 -1> | 208.2 |
| TeO2 (mp-2125) | <1 0 0> | <1 -1 -1> | 208.2 |
| TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 205.0 |
| SiC (mp-7631) | <0 0 1> | <1 0 -1> | 230.4 |
| SiC (mp-7631) | <1 0 1> | <1 0 0> | 136.6 |
| LiTaO3 (mp-3666) | <0 0 1> | <1 -1 1> | 235.6 |
| ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 273.3 |
| ZrO2 (mp-2858) | <1 0 -1> | <1 -1 1> | 314.1 |
| ZrO2 (mp-2858) | <1 1 -1> | <1 0 -1> | 230.4 |
| ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 273.3 |
| ZrO2 (mp-2858) | <1 1 1> | <1 0 1> | 104.7 |
| Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 209.3 |
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 |
|---|---|---|---|
| Li3Ni2(PO4)3 (mp-504228) | 0.4195 | 0.058 | 4 |
| Li7Mn4(PO4)6 (mp-765245) | 0.4520 | 0.028 | 4 |
| Li4Ni2(PO4)3 (mp-773629) | 0.2413 | 0.052 | 4 |
| Li4Fe2(PO4)3 (mp-773718) | 0.3432 | 0.030 | 4 |
| Li4V2(PO4)3 (mp-777185) | 0.3112 | 0.022 | 4 |
| Fe43O64 (mp-705779) | 0.7249 | 0.088 | 2 |
| MnGeO3 (mp-643577) | 0.5431 | 0.000 | 3 |
| MgSiO3 (mp-4321) | 0.5217 | 0.018 | 3 |
| MgSiO3 (mp-1020118) | 0.5280 | 0.017 | 3 |
| MgGeO3 (mp-4575) | 0.4989 | 0.001 | 3 |
| MgSiO3 (mp-644879) | 0.5056 | 0.049 | 3 |
| Li4MnV(PO4)3 (mp-770573) | 0.3609 | 0.028 | 5 |
| Li8TiMn3(PO4)6 (mp-770122) | 0.3646 | 0.042 | 5 |
| Li4MnV(PO4)3 (mp-770171) | 0.3908 | 0.036 | 5 |
| Li4MnV(PO4)3 (mp-770136) | 0.3301 | 0.028 | 5 |
| Li8Mn3V(PO4)6 (mp-770215) | 0.3862 | 0.040 | 5 |
| Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.7337 | 0.084 | 6 |
| Li2Mg2MnFe(PO4)4 (mp-849669) | 0.6841 | 0.010 | 6 |
| CaMg2TiAl2SiO10 (mp-534863) | 0.6842 | 0.015 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points32 |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co P O |
Final Energy/Atom-6.4710 eV |
Corrected Energy-296.1345 eV
-296.1345 eV = -271.7835 eV (uncorrected energy) - 16.8550 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)