Final Magnetic Moment1.000 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-2.310 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.142 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. |
Density2.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCoPO4 |
Band Gap2.904 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 MauguinP6422 [181] |
HallP 64 2c (0 0 1) |
Point Group622 |
Crystal Systemhexagonal |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 290.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 290.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 290.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 261.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 290.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 290.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 290.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 130.7 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 162.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 261.4 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 290.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 290.7 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 290.7 |
SiC (mp-7631) | <1 1 0> | <1 0 1> | 162.7 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 290.7 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 96.9 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 261.4 |
C (mp-66) | <1 0 0> | <0 0 1> | 193.8 |
C (mp-66) | <1 1 1> | <0 0 1> | 290.7 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 290.7 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 261.4 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 290.7 |
Au (mp-81) | <1 0 0> | <1 0 0> | 261.4 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 290.7 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 290.7 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 290.7 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 96.9 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 96.9 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 290.7 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 290.7 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 290.7 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 1> | 162.7 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 130.7 |
Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 290.7 |
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 |
---|---|---|---|
Na2CrO4 (mp-764193) | 0.3895 | 0.018 | 3 |
Li2WS4 (mp-861184) | 0.5290 | 0.039 | 3 |
Zn2SiO4 (mp-1020721) | 0.5082 | 0.111 | 3 |
Zn2SiO4 (mp-1020636) | 0.5340 | 0.052 | 3 |
Li2SO4 (mp-4556) | 0.4536 | 0.000 | 3 |
LiCuPO4 (mp-759334) | 0.1005 | 0.089 | 4 |
LiCoPO4 (mp-865153) | 0.2174 | 0.084 | 4 |
LiFePO4 (mp-773320) | 0.1027 | 0.897 | 4 |
LiCoPO4 (mp-766726) | 0.1484 | 0.320 | 4 |
LiMnPO4 (mp-761545) | 0.1184 | 0.074 | 4 |
SiAs2 (mp-978553) | 0.7177 | 0.000 | 2 |
GaTe (mp-542812) | 0.6120 | 0.003 | 2 |
CuP10 (mp-606644) | 0.7061 | 0.000 | 2 |
SiP (mp-2798) | 0.6727 | 0.000 | 2 |
SiAs (mp-1863) | 0.6522 | 0.000 | 2 |
Na4Ga3Si3ClO12 (mp-23656) | 0.6746 | 0.000 | 5 |
Na4Ga3Si3BrO12 (mp-23659) | 0.6908 | 0.000 | 5 |
Na4Ga3Si3IO12 (mp-40226) | 0.6986 | 0.000 | 5 |
Li4Mn3P3O12F (mp-762779) | 0.5567 | 0.068 | 5 |
Li4Fe3P3O12F (mp-762712) | 0.5597 | 0.057 | 5 |
Na8BeAl4Si7(ClO12)2 (mp-42583) | 0.7287 | 0.053 | 6 |
Na2Li2Al3Si3ClO12 (mp-43030) | 0.6900 | 0.003 | 6 |
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-6.5295 eV |
Corrected Energy-601.1105 eV
Uncorrected energy = -548.4785 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Composition-based energy adjustment (-1.638 eV/atom x 12.0 atoms) = -19.6560 eV
Corrected energy = -601.1105 eV
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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)