Final Magnetic Moment0.404 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-2.017 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.290 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. |
Density4.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2TiO3 + Ti4(Ni5O8)3 + LiO8 + Li2Ti3NiO8 + Li2Mn3NiO8 |
Band Gap0.026 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 MauguinCm [8] |
HallC 2y |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 110.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 237.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 164.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 287.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 330.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 252.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 237.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 237.5 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 287.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 330.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 178.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 118.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 330.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 165.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 118.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 59.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 220.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 55.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 164.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 237.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 165.3 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 275.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 118.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 59.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 178.1 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 246.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 118.7 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 296.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 330.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 118.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 165.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 287.7 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 220.4 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 237.5 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 191.8 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 164.3 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 296.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 178.1 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 246.4 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 296.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 55.1 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 330.6 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 275.5 |
C (mp-66) | <1 0 0> | <1 0 0> | 275.5 |
C (mp-66) | <1 1 0> | <0 0 1> | 178.1 |
C (mp-66) | <1 1 1> | <0 0 1> | 178.1 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 237.5 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 1> | 225.6 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 330.6 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 330.6 |
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 |
---|---|---|---|
Li(CoO2)2 (mp-771481) | 0.2416 | 0.136 | 3 |
Li(FeO2)2 (mp-771571) | 0.1968 | 0.666 | 3 |
LiCr2O4 (mp-771523) | 0.2262 | 0.088 | 3 |
Ca(MoO2)2 (mvc-6227) | 0.2492 | 0.228 | 3 |
Al2ZnS4 (mp-1096809) | 0.2550 | 0.092 | 3 |
Li4V5Sb3O16 (mp-775960) | 0.1302 | 0.092 | 4 |
Li4Cr3Co5O16 (mp-770878) | 0.1590 | 0.095 | 4 |
Li4Mn5Cu3O16 (mp-761365) | 0.1547 | 0.058 | 4 |
Li4Mn5Ni3O16 (mp-769859) | 0.1414 | 0.060 | 4 |
Li4Fe5Cu3O16 (mp-771929) | 0.1536 | 0.069 | 4 |
Si3N4 (mp-641539) | 0.3941 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.4095 | 0.208 | 2 |
Mn3N4 (mp-1080204) | 0.3649 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.3487 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.4203 | 0.060 | 2 |
Li4V2Cr3Sb3O16 (mp-775451) | 0.1387 | 0.096 | 5 |
Li4Mn3Co2Ni3O16 (mp-868013) | 0.1333 | 0.078 | 5 |
Li4Ti3Mn3(FeO8)2 (mp-770508) | 0.1415 | 0.047 | 5 |
Li4Mn2Fe3Ni3O16 (mp-766768) | 0.1398 | 0.079 | 5 |
Li4Mn3V2Fe3O16 (mp-764627) | 0.1539 | 0.074 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.7179 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7063 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7117 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7155 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7161 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Mn_pv Ni_pv O |
Final Energy/Atom-6.4838 eV |
Corrected Energy-202.6357 eV
-202.6357 eV = -181.5454 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 9.8537 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)