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 OrderingNM |
Formation Energy / Atom-3.311 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density3.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgTi2O5 + Li2MgTi3O8 + MgTiO3 |
Band Gap3.288 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 MauguinP21 [4] |
HallP 2yb |
Point Group2 |
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] |
---|---|---|---|
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 101.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 287.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 143.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 203.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 287.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 215.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 143.6 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 249.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 215.4 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 287.2 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 71.8 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 124.6 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 71.8 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 124.6 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 203.0 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 203.0 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 287.2 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 101.5 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 101.5 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 287.2 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 287.2 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 287.2 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 101.5 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 71.8 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 71.8 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 101.5 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 215.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 143.6 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 101.5 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 124.6 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 287.2 |
C (mp-48) | <1 0 0> | <1 0 0> | 287.2 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 124.6 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 124.6 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 287.2 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 71.8 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 287.2 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 215.4 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 287.2 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 287.2 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 203.0 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 287.2 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li4Co7O16 (mp-771197) | 0.2124 | 0.071 | 3 |
Al5(FeO4)3 (mvc-14111) | 0.2675 | 0.063 | 3 |
Li10Mn23O48 (mp-705903) | 0.2519 | 0.066 | 3 |
Mg(Fe5O8)2 (mp-773318) | 0.2651 | 0.126 | 3 |
Li4Ti7O16 (mp-531820) | 0.1872 | 0.007 | 3 |
Li2Ti6Zn3O16 (mp-759849) | 0.0759 | 0.000 | 4 |
Li2Mg3Ti6O16 (mp-758770) | 0.0765 | 0.015 | 4 |
Li4Co7(OF7)2 (mp-849401) | 0.3068 | 0.066 | 4 |
Li2Zn3(Ge3O8)2 (mp-772981) | 0.1217 | 0.000 | 4 |
Li2Ti6Zn3O16 (mp-773039) | 0.0312 | 0.001 | 4 |
Fe21O32 (mp-698578) | 0.2667 | 0.195 | 2 |
Mn2O3 (mp-779818) | 0.2531 | 0.079 | 2 |
Fe43O64 (mp-705779) | 0.2796 | 0.116 | 2 |
Al2O3 (mp-32570) | 0.3735 | 0.032 | 2 |
Fe2O3 (mp-705773) | 0.3150 | 0.225 | 2 |
Li4Nb3Fe3(SbO8)2 (mp-868012) | 0.5661 | 0.067 | 5 |
Li4Mn3Nb3(SbO8)2 (mp-773620) | 0.5966 | 0.086 | 5 |
Li4Fe3Cu2Sb3O16 (mp-765704) | 0.6064 | 0.107 | 5 |
Na2TiZn2SiO7 (mp-13810) | 0.6498 | 0.000 | 5 |
Na2TiZn2GeO7 (mp-14065) | 0.6421 | 0.007 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Mg_pv Ti_pv O |
Final Energy/Atom-7.9007 eV |
Corrected Energy-449.1122 eV
-449.1122 eV = -426.6389 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction)
|
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)