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 OrderingFM |
Formation Energy / Atom-2.417 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.072 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. |
Density3.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiTiAsO5 + Co(AsO3)2 + TiO2 |
Band Gap2.724 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 -1 1> | 143.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 274.7 |
AlN (mp-661) | <1 1 1> | <1 -1 -1> | 114.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 183.1 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 170.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 275.4 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 91.8 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 183.1 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 169.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 274.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 274.7 |
SiC (mp-7631) | <1 0 0> | <1 -1 -1> | 229.5 |
MgO (mp-1265) | <1 1 0> | <1 -1 0> | 276.5 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 275.4 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 -1 -1> | 114.7 |
C (mp-66) | <1 0 0> | <1 -1 -1> | 114.7 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 169.7 |
Mg (mp-153) | <1 0 0> | <1 -1 0> | 184.4 |
Mg (mp-153) | <1 1 0> | <1 -1 -1> | 114.7 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 -1 -1> | 229.5 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 -1 -1> | 229.5 |
LaF3 (mp-905) | <1 0 1> | <0 1 -1> | 203.9 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 -1 -1> | 114.7 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 183.1 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 1> | 152.4 |
MoSe2 (mp-1634) | <1 0 1> | <0 0 1> | 274.7 |
Ga2O3 (mp-886) | <1 0 1> | <1 -1 -1> | 229.5 |
Au (mp-81) | <1 1 0> | <1 1 0> | 170.1 |
C (mp-48) | <0 0 1> | <0 0 1> | 274.7 |
C (mp-48) | <1 1 1> | <1 0 1> | 169.7 |
WSe2 (mp-1821) | <1 0 0> | <0 1 1> | 152.4 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 274.7 |
ZrO2 (mp-2858) | <1 0 0> | <1 -1 -1> | 114.7 |
ZrO2 (mp-2858) | <1 0 -1> | <1 -1 1> | 143.5 |
YAlO3 (mp-3792) | <0 0 1> | <1 -1 -1> | 114.7 |
YAlO3 (mp-3792) | <1 1 0> | <1 -1 -1> | 114.7 |
TiO2 (mp-390) | <0 0 1> | <1 -1 -1> | 114.7 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 274.7 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 274.7 |
GaTe (mp-542812) | <1 0 0> | <1 -1 -1> | 229.5 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 274.7 |
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 |
---|---|---|---|
LiV2O5 (mp-777667) | 0.4396 | 0.000 | 3 |
Co2P3O10 (mp-25658) | 0.4967 | 0.123 | 3 |
Cr2P3O10 (mp-31635) | 0.4837 | 0.057 | 3 |
Ni6P7O24 (mp-705425) | 0.5060 | 0.009 | 3 |
Ni2P3O10 (mp-25610) | 0.5094 | 0.052 | 3 |
LiNbGeO5 (mp-6456) | 0.4224 | 0.000 | 4 |
LiMoP2O7 (mp-540269) | 0.4733 | 0.075 | 4 |
LiFeP2O7 (mp-31830) | 0.4694 | 0.004 | 4 |
LiTiAsO5 (mp-6113) | 0.3754 | 0.000 | 4 |
LiVAsO5 (mp-19623) | 0.4108 | 0.000 | 4 |
Li2MnV(PO4)3 (mp-771372) | 0.4998 | 0.240 | 5 |
Li2Ti4Co(PO5)4 (mp-743607) | 0.3410 | 0.038 | 5 |
Li2Ti4Ni(PO5)4 (mp-743567) | 0.3250 | 0.075 | 5 |
Li6Ti8Ni(PO5)8 (mp-743638) | 0.3243 | 0.010 | 5 |
MnFeCo(PO4)3 (mp-764739) | 0.5015 | 0.025 | 5 |
Li4Mn2CrNi3(PO4)6 (mp-775171) | 0.5945 | 0.085 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.5892 | 0.080 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.5768 | 1.367 | 6 |
Li4Mn2VNi3(PO4)6 (mp-770417) | 0.5413 | 0.075 | 6 |
Li4TiMn2Ni3(PO4)6 (mp-776756) | 0.5879 | 0.069 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5901 | 0.068 | 7 |
KNa2LiTi2Fe2(SiO3)8 (mp-542926) | 0.7109 | 0.071 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Co As O |
Final Energy/Atom-7.0683 eV |
Corrected Energy-470.0761 eV
-470.0761 eV = -438.2365 eV (uncorrected energy) - 28.0916 eV (MP Anion Correction) - 3.7480 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)