Final Magnetic Moment2.997 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-2.364 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.087 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. |
Density3.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCoPO4 |
Band Gap2.438 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 MauguinPbcn [60] |
Hall-P 2n 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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 1 0> | <0 0 1> | 122.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 278.6 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 93.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 163.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 265.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 143.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 278.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 347.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 330.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 225.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 265.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 184.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 204.5 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 264.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 251.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 347.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 327.2 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 264.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 184.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 327.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 286.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 209.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 306.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 265.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 184.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 163.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 143.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 163.6 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 264.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 327.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 209.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 61.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 143.2 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 66.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 209.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 314.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 163.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 184.1 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 198.2 |
Te2W (mp-22693) | <1 0 1> | <0 1 1> | 198.2 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 217.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 209.0 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 93.8 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 204.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 209.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 327.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 204.5 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 217.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 347.7 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 290.4 |
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 |
---|---|---|---|
YWN3 (mp-989615) | 0.5987 | 0.000 | 3 |
YMoN3 (mp-989604) | 0.5876 | 0.000 | 3 |
Cr(AgO2)2 (mp-557056) | 0.5421 | 0.023 | 3 |
Na2MoO4 (mp-25068) | 0.5979 | 0.018 | 3 |
Mn(AgO2)2 (mp-554049) | 0.5792 | 0.185 | 3 |
LiCuPO4 (mp-758531) | 0.3702 | 0.079 | 4 |
LiNiPO4 (mp-762168) | 0.5523 | 0.022 | 4 |
LiNiPO4 (mp-767987) | 0.1649 | 0.067 | 4 |
CdGe(BiO3)2 (mp-555027) | 0.5280 | 0.000 | 4 |
LiMnPO4 (mp-765826) | 0.2024 | 0.059 | 4 |
Mn3O4 (mp-715513) | 0.7309 | 0.000 | 2 |
Mn3O4 (mp-566607) | 0.7466 | 0.000 | 2 |
Mn3O4 (mp-18759) | 0.7485 | 0.000 | 2 |
Li4Cu3Sb(PO4)4 (mp-762224) | 0.7287 | 0.070 | 5 |
Li2CrSn(PO4)2 (mp-761289) | 0.6994 | 0.179 | 5 |
Li4V2Si(PO6)2 (mp-770190) | 0.7051 | 0.258 | 5 |
Li4Nb2Fe3Te3O16 (mp-765556) | 0.6834 | 0.260 | 5 |
Na2TiZn2SiO7 (mp-13810) | 0.7272 | 0.000 | 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-6.5841 eV |
Corrected Energy-201.8993 eV
Uncorrected energy = -184.3553 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.638 eV/atom x 4.0 atoms) = -6.5520 eV
Corrected energy = -201.8993 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)