Final Magnetic Moment2.996 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-2.370 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.081 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. |
Density3.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCoPO4 |
Band Gap2.878 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 MauguinP31c [159] |
HallP 3 2c |
Point Group3m |
Crystal Systemtrigonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 199.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 299.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 89.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 127.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 49.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 199.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 348.8 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 255.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 249.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 149.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 249.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 221.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 199.3 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 221.2 |
GaP (mp-2490) | <1 0 0> | <1 0 1> | 89.0 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 127.7 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 49.8 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 221.2 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 348.8 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 149.5 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 348.8 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 249.2 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 199.3 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 127.7 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 294.9 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 221.2 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 1> | 178.0 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 199.3 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 147.5 |
MoSe2 (mp-1634) | <1 0 1> | <1 1 0> | 255.4 |
Si (mp-149) | <1 0 0> | <1 0 1> | 89.0 |
Si (mp-149) | <1 1 0> | <1 1 0> | 127.7 |
Si (mp-149) | <1 1 1> | <0 0 1> | 49.8 |
Au (mp-81) | <1 1 1> | <0 0 1> | 348.8 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 199.3 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 348.8 |
C (mp-48) | <1 0 0> | <1 0 0> | 294.9 |
C (mp-48) | <1 0 1> | <1 0 0> | 294.9 |
C (mp-48) | <1 1 0> | <0 0 1> | 99.7 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 199.3 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 147.5 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 221.2 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 1> | 267.0 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 348.8 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 249.2 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 149.5 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 199.3 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 199.3 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 221.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 255.4 |
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-763958) | 0.6376 | 0.028 | 3 |
Mn3(PO4)2 (mp-770563) | 0.6613 | 0.015 | 3 |
Fe3(PO4)2 (mp-636647) | 0.6573 | 0.000 | 3 |
Na2FeO4 (mp-849685) | 0.5972 | 0.088 | 3 |
Na2V2O5 (mp-764595) | 0.6679 | 0.138 | 3 |
LiVPO4 (mp-761334) | 0.2938 | 0.186 | 4 |
LiFePO4 (mp-766772) | 0.2747 | 0.333 | 4 |
LiFePO4 (mp-31777) | 0.2712 | 0.070 | 4 |
LiMnPO4 (mp-31940) | 0.2570 | 0.024 | 4 |
LiCrPO4 (mp-540443) | 0.2834 | 0.350 | 4 |
Si19Te8 (mp-31135) | 0.7358 | 0.038 | 2 |
Na4Al3Si3HO13 (mp-39140) | 0.7090 | 0.000 | 5 |
Li3FePCO7 (mp-769944) | 0.7247 | 0.046 | 5 |
Sr2AlCr2GaO7 (mvc-312) | 0.7368 | 0.186 | 5 |
Sr2AlGaW2O7 (mvc-378) | 0.7364 | 0.625 | 5 |
Li2PWO4F (mp-25728) | 0.6848 | 0.352 | 5 |
Na2LiCaVP2O9 (mp-763838) | 0.7144 | 0.111 | 6 |
LiPH4NO3F (mp-720554) | 0.7370 | 0.015 | 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-6.5900 eV |
Corrected Energy-304.8770 eV
-304.8770 eV = -276.7780 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 11.2440 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)