Final Magnetic Moment1.493 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-2.240 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.212 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. |
Density3.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCoPO4 |
Band Gap2.817 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LiF (mp-1138) | <1 0 0> | <0 0 1> | 353.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 353.9 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 316.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 158.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 158.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 316.7 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 265.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 265.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 353.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 353.9 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 279.5 |
BN (mp-984) | <1 0 0> | <1 0 0> | 79.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 265.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 132.7 |
BN (mp-984) | <1 1 1> | <0 0 1> | 132.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 93.2 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 221.2 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 309.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 309.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 353.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 353.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 265.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 79.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 309.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 221.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 353.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 237.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 221.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 132.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 44.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 309.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 221.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 132.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 353.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 132.7 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 264.5 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 88.2 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 353.9 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 237.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 44.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 221.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 221.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 309.7 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 279.5 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 279.5 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 1> | 93.2 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 1> | 279.5 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 221.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 221.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 265.4 |
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 |
---|---|---|---|
Cr5(Si2O7)2 (mp-767345) | 0.5645 | 0.100 | 3 |
MgSiO3 (mp-642210) | 0.5870 | 0.165 | 3 |
Fe3(PO4)2 (mp-636647) | 0.5987 | 0.000 | 3 |
Li2CrO4 (mp-769803) | 0.5250 | 0.070 | 3 |
Ni3(PO4)2 (mp-771911) | 0.5975 | 0.192 | 3 |
LiMn2(PO4)2 (mp-767083) | 0.4714 | 0.065 | 4 |
LiMnPO4 (mp-861622) | 0.2321 | 0.083 | 4 |
LiMnPO4 (mp-770763) | 0.4802 | 0.050 | 4 |
LiNiPO4 (mp-766651) | 0.5115 | 0.083 | 4 |
Li3Fe3(PO4)4 (mp-31797) | 0.4919 | 0.049 | 4 |
LiFe3SiPO8 (mp-743761) | 0.6017 | 0.221 | 5 |
RbLiVPO5 (mp-763827) | 0.7106 | 0.167 | 5 |
NaLiZnP2O7 (mp-676483) | 0.7325 | 0.002 | 5 |
K2Mn2Zn4Si4O15 (mp-567173) | 0.5416 | 0.004 | 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-6.4595 eV |
Corrected Energy-399.1984 eV
-399.1984 eV = -361.7331 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 14.9920 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)