Final Magnetic Moment0.013 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.009 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.443 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 Gap0.002 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 |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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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 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li6Ti2O7 (mp-772190) | 0.6223 | 0.069 | 3 |
Na2Ti2O5 (mp-779477) | 0.6149 | 0.026 | 3 |
MgSnO2 (mvc-13666) | 0.6678 | 0.176 | 3 |
Li2CrO4 (mp-769803) | 0.6217 | 0.070 | 3 |
Na2V2O5 (mp-764595) | 0.6338 | 0.138 | 3 |
LiCuPO4 (mp-758542) | 0.3787 | 0.098 | 4 |
LiMnPO4 (mp-761539) | 0.2693 | 0.053 | 4 |
LiFePO4 (mp-774269) | 0.1850 | 0.746 | 4 |
LiCuPO4 (mp-759365) | 0.1586 | 0.088 | 4 |
LiMn2Si2O7 (mp-780037) | 0.4016 | 0.080 | 4 |
Li3CrPCO7 (mp-771604) | 0.7172 | 0.197 | 5 |
Li3ZnPCO7 (mp-772753) | 0.7106 | 0.046 | 5 |
Li3FePCO7 (mp-769944) | 0.7255 | 0.046 | 5 |
Li2PWO4F (mp-25728) | 0.6966 | 0.352 | 5 |
Explore more synthesis descriptions for materials of composition LiCoPO4.
Text computed by synthesisproject.org.
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co P O |
Final Energy/Atom-6.2285 eV |
Corrected Energy-579.3935 eV
-579.3935 eV = -523.1956 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 22.4880 eV (MP Advanced Correction)
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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)