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-2.317 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.047 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. |
Density2.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoCO3 + Li3PO4 |
Band Gap2.270 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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> | 272.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 64.0 |
AlN (mp-661) | <1 0 1> | <0 1 -1> | 160.0 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 191.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 327.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 -1> | 80.0 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 175.9 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 319.9 |
GaN (mp-804) | <1 0 0> | <0 1 -1> | 240.0 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 211.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 218.1 |
SiO2 (mp-6930) | <0 0 1> | <0 1 -1> | 320.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 191.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 272.7 |
KCl (mp-23193) | <1 0 0> | <0 1 -1> | 80.0 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 175.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 319.9 |
CdS (mp-672) | <0 0 1> | <1 1 -1> | 231.9 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 255.9 |
LiF (mp-1138) | <1 1 0> | <0 1 -1> | 240.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 327.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 88.0 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 191.9 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 64.0 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 128.0 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 175.9 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 255.9 |
Ag (mp-124) | <1 1 0> | <0 1 -1> | 240.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 327.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 272.7 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 272.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 327.2 |
BN (mp-984) | <1 0 1> | <0 1 0> | 255.9 |
BN (mp-984) | <1 1 1> | <1 1 1> | 244.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 -1> | 320.0 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 167.4 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 272.7 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 272.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 191.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 64.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 218.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 175.9 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 272.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 191.9 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 167.4 |
CdTe (mp-406) | <1 0 0> | <0 1 1> | 88.0 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 175.9 |
TeO2 (mp-2125) | <0 0 1> | <0 1 -1> | 160.0 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 319.9 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 272.7 |
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 |
---|---|---|---|
Zn3(PO4)2 (mp-972439) | 0.7433 | 0.040 | 3 |
Li3Fe3(BO3)4 (mp-767662) | 0.6545 | 0.088 | 4 |
Li9V12Te7O48 (mp-849282) | 0.7038 | 0.058 | 4 |
Li3Mn(PO4)2 (mp-762769) | 0.7316 | 0.071 | 4 |
Na3Ca(BO2)5 (mp-614628) | 0.7231 | 0.002 | 4 |
Mn2AsHO5 (mp-766716) | 0.7346 | 0.014 | 4 |
Li3CoPCO7 (mp-767928) | 0.1176 | 0.067 | 5 |
Li3NiPCO7 (mp-767920) | 0.1514 | 0.056 | 5 |
Li3CoPCO7 (mp-767912) | 0.1383 | 0.173 | 5 |
Li3NiPCO7 (mp-767883) | 0.1473 | 0.052 | 5 |
Li3NiPCO7 (mp-767868) | 0.1192 | 0.054 | 5 |
Li12V3CrP4(CO7)4 (mp-767729) | 0.1862 | 0.070 | 6 |
Li12MnNi3P4(CO7)4 (mp-767698) | 0.1791 | 0.040 | 6 |
Li12CrCo3P4(CO7)4 (mp-767859) | 0.1490 | 0.050 | 6 |
Li12MnCo3P4(CO7)4 (mp-767749) | 0.1594 | 0.044 | 6 |
Li6CrNiP2(CO7)2 (mp-767290) | 0.1808 | 0.309 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co P C O |
Final Energy/Atom-6.5721 eV |
Corrected Energy-368.9070 eV
-368.9070 eV = -341.7468 eV (uncorrected energy) - 19.6641 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)