Final Magnetic Moment3.000 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-2.450 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density3.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCoPO4 |
Band Gap2.925 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 MauguinR3 [146] |
HallR 3 |
Point Group3 |
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%)
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] |
---|---|---|---|
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 167.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 167.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 257.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 167.0 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 128.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 167.0 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 128.5 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 167.0 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 128.5 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 167.0 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 257.1 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 167.0 |
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 |
---|---|---|---|
Zn2SiO4 (mp-3789) | 0.2023 | 0.000 | 3 |
Li2CrO4 (mp-769767) | 0.3054 | 0.020 | 3 |
Li2CrO4 (mp-24920) | 0.2089 | 0.000 | 3 |
Li2BeF4 (mp-4622) | 0.1760 | 0.000 | 3 |
Li2SeO4 (mp-4855) | 0.2110 | 0.000 | 3 |
LiMnPO4 (mp-540125) | 0.1307 | 0.012 | 4 |
LiFePO4 (mp-585400) | 0.0870 | 0.212 | 4 |
LiNiPO4 (mp-32350) | 0.1477 | 0.077 | 4 |
LiZnPO4 (mp-17056) | 0.0402 | 0.010 | 4 |
LiCoPO4 (mp-585404) | 0.0087 | 0.002 | 4 |
Sm3S4 (mp-673636) | 0.6327 | 0.417 | 2 |
BN (mp-1077506) | 0.5714 | 0.302 | 2 |
SiC2 (mp-1019097) | 0.3646 | 0.562 | 2 |
CN2 (mp-1009818) | 0.5838 | 0.714 | 2 |
Ge3N4 (mp-571281) | 0.6043 | 0.063 | 2 |
Li4Ga3Si3IO12 (mp-557112) | 0.4259 | 0.000 | 5 |
Li4Ga3Si3ClO12 (mp-554203) | 0.4704 | 0.000 | 5 |
Li4Ga3Si3BrO12 (mp-556649) | 0.4492 | 0.000 | 5 |
Mn4Be3Ge3SeO12 (mp-25766) | 0.5328 | 0.000 | 5 |
Mn4Be3Ge3SO12 (mp-25772) | 0.5469 | 0.000 | 5 |
Na2Li2Al3Si3ClO12 (mp-43030) | 0.6592 | 0.003 | 6 |
C (mp-568410) | 0.6299 | 0.507 | 1 |
C (mp-1008374) | 0.5375 | 0.437 | 1 |
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-6.6696 eV |
Corrected Energy-306.4402 eV
Uncorrected energy = -280.1242 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-1.638 eV/atom x 6.0 atoms) = -9.8280 eV
Corrected energy = -306.4402 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)