Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.450 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density2.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCoPO4 |
Band Gap3.224 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 300.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 265.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 128.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 128.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 85.8 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 305.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 273.2 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 211.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 141.2 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 241.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 343.1 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 50.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 128.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 85.8 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 244.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 44.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 85.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 70.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 343.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 309.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 136.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 136.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 -1> | 170.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 220.8 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 265.0 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 132.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 241.9 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 241.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 203.7 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 241.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 128.7 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 309.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 300.2 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 241.9 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 203.7 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 214.4 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 0> | 204.9 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 211.8 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 171.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 128.7 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 204.9 |
MgO (mp-1265) | <1 1 1> | <1 0 1> | 282.4 |
TiO2 (mp-2657) | <1 0 0> | <1 0 -1> | 152.8 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 309.1 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 309.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 257.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 254.6 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 220.8 |
C (mp-66) | <1 0 0> | <1 0 -1> | 50.9 |
C (mp-66) | <1 1 0> | <0 0 1> | 128.7 |
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) | 0.4260 | 0.018 | 3 |
Be(GaO2)2 (mp-676950) | 0.3975 | 0.116 | 3 |
Zn2SiO4 (mp-1020721) | 0.3800 | 0.111 | 3 |
Zn2SiO4 (mp-1020636) | 0.3883 | 0.052 | 3 |
Li2SO4 (mp-4556) | 0.1790 | 0.000 | 3 |
LiMnPO4 (mp-861632) | 0.1689 | 0.012 | 4 |
LiNiPO4 (mp-762004) | 0.1304 | 0.034 | 4 |
LiCuPO4 (mp-758430) | 0.1856 | 0.060 | 4 |
LiFePO4 (mp-761469) | 0.0722 | 0.008 | 4 |
LiFePO4 (mp-540405) | 0.2058 | 0.046 | 4 |
CuP10 (mp-606644) | 0.7496 | 0.000 | 2 |
SiC2 (mp-1019097) | 0.6588 | 0.562 | 2 |
Li4Mn3P3O12F (mp-762779) | 0.6443 | 0.070 | 5 |
Li4Fe3P3O12F (mp-762712) | 0.6381 | 0.057 | 5 |
Li4Ga3Si3IO12 (mp-557112) | 0.6327 | 0.000 | 5 |
Li4Ga3Si3ClO12 (mp-554203) | 0.6711 | 0.000 | 5 |
Li4Ga3Si3BrO12 (mp-556649) | 0.6569 | 0.000 | 5 |
Na2Li2Al3Si3ClO12 (mp-43030) | 0.6788 | 0.003 | 6 |
C (mp-568410) | 0.6608 | 0.507 | 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-6.6703 eV |
Corrected Energy-205.5018 eV
-205.5018 eV = -186.7691 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 7.4960 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)