Final Magnetic Moment3.004 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-2.371 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.080 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. |
Density3.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCoPO4 |
Band Gap2.236 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 319.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 127.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 319.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 319.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 -1> | 166.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 319.5 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 139.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 319.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 319.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 255.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 319.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 319.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 248.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 255.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 255.6 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 220.2 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 139.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 319.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 319.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 191.7 |
BN (mp-984) | <1 1 0> | <1 0 1> | 168.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 319.5 |
Al (mp-134) | <1 1 1> | <0 0 1> | 255.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 254.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 127.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 191.7 |
CdTe (mp-406) | <1 0 0> | <1 0 -1> | 220.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 255.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 319.5 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 319.5 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 319.5 |
LaF3 (mp-905) | <1 0 0> | <1 0 -1> | 110.1 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 191.7 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 248.7 |
PbS (mp-21276) | <1 1 1> | <0 1 0> | 124.3 |
InP (mp-20351) | <1 0 0> | <0 1 1> | 139.8 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 248.7 |
InP (mp-20351) | <1 1 1> | <0 1 0> | 124.3 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 319.5 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 319.5 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 255.6 |
InSb (mp-20012) | <1 0 0> | <1 0 -1> | 220.2 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 191.7 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 255.6 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 255.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 255.6 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 254.0 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 254.0 |
MoSe2 (mp-1634) | <1 1 1> | <0 0 1> | 255.6 |
Si (mp-149) | <1 1 0> | <1 0 0> | 127.0 |
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 |
---|---|---|---|
Li4Ti9O20 (mp-772090) | 0.5572 | 0.026 | 3 |
Li2FeF4 (mp-853234) | 0.5901 | 0.157 | 3 |
MgSiO3 (mp-657336) | 0.6110 | 0.306 | 3 |
LiMnF3 (mp-763103) | 0.5963 | 0.029 | 3 |
Ta2Zn3O8 (mp-28251) | 0.6166 | 0.000 | 3 |
LiCuPO4 (mp-758897) | 0.2328 | 0.077 | 4 |
LiFePO4 (mp-774268) | 0.3785 | 0.073 | 4 |
LiNiPO4 (mp-761987) | 0.2686 | 0.054 | 4 |
LiMnPO4 (mp-705069) | 0.3556 | 0.792 | 4 |
LiCoPO4 (mp-761702) | 0.3678 | 0.120 | 4 |
Al2O3 (mp-7048) | 0.7192 | 0.009 | 2 |
Ga2O3 (mp-886) | 0.6943 | 0.000 | 2 |
Li3NiPCO7 (mp-771602) | 0.6022 | 0.045 | 5 |
Li4TiCu3(PO4)4 (mp-760136) | 0.4517 | 0.090 | 5 |
Li5Co2Cu2(PO4)4 (mp-766608) | 0.5743 | 0.061 | 5 |
Na2TiZn2SiO7 (mp-13810) | 0.6186 | 0.000 | 5 |
Li3Mn2P2(O4F)2 (mp-763234) | 0.5453 | 0.024 | 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-6.5913 eV |
Corrected Energy-609.8695 eV
-609.8695 eV = -553.6716 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)