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-2.466 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.078 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. |
Density4.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCoO2 + TiO2 |
Band Gap0.944 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 MauguinP4322 [95] |
HallP 4cw 2c |
Point Group422 |
Crystal Systemtetragonal |
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) | <0 0 1> | <1 0 0> | 341.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 178.0 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 207.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 341.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 142.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 284.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 138.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 320.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 320.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 341.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 97.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 320.4 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 244.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 341.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 320.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 276.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 138.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 195.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 320.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 284.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 138.0 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 341.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 142.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 244.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 178.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 284.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 292.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 302.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 178.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 35.6 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 48.8 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 60.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 356.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 320.4 |
BN (mp-984) | <1 0 0> | <1 0 0> | 341.6 |
BN (mp-984) | <1 0 1> | <1 0 0> | 341.6 |
BN (mp-984) | <1 1 0> | <1 0 1> | 241.6 |
BN (mp-984) | <1 1 1> | <1 0 0> | 244.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 244.0 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 276.1 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 138.0 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 138.0 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 195.2 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 244.0 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 178.0 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 213.6 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 146.4 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 244.0 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 341.6 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 35.6 |
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 |
---|---|---|---|
Li3Fe3O8 (mp-771621) | 0.2754 | 0.145 | 3 |
Li(FeO2)2 (mp-771507) | 0.2628 | 0.057 | 3 |
TiZn2O4 (mp-542737) | 0.2874 | 0.030 | 3 |
TiMn2O4 (mp-554528) | 0.2850 | 0.000 | 3 |
TiMn2O4 (mp-610652) | 0.2850 | 0.000 | 3 |
LiVFeO4 (mp-775811) | 0.1282 | 0.058 | 4 |
LiTiFeO4 (mp-775060) | 0.0883 | 0.034 | 4 |
LiAlVO4 (mp-770414) | 0.1684 | 0.041 | 4 |
LiMnAlO4 (mp-770387) | 0.2160 | 0.063 | 4 |
LiFeCoO4 (mp-761785) | 0.2324 | 0.090 | 4 |
Fe3O4 (mp-715491) | 0.4453 | 0.015 | 2 |
Mn3N4 (mp-1080204) | 0.3834 | 0.073 | 2 |
Cr3N4 (mp-1014358) | 0.4290 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.4542 | 0.057 | 2 |
Fe3O4 (mp-31770) | 0.4653 | 0.015 | 2 |
Li4Nb2V3Fe3O16 (mp-762676) | 0.2882 | 0.020 | 5 |
Li4Co3Ni3(WO8)2 (mp-764321) | 0.3111 | 0.061 | 5 |
Li4V3Ni3(WO8)2 (mp-777059) | 0.2891 | 0.032 | 5 |
Li4Cr3Ni3(WO8)2 (mp-761720) | 0.3064 | 0.033 | 5 |
Li4V3Co3(WO8)2 (mp-763152) | 0.2897 | 0.263 | 5 |
Li3MnFeCo(PO4)3 (mp-764804) | 0.6676 | 0.030 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6617 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6656 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6674 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6633 | 0.661 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Co O |
Final Energy/Atom-7.0409 eV |
Corrected Energy-215.8768 eV
-215.8768 eV = -197.1441 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)