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-2.182 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.096 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. |
Density2.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2MnO3 + Li2O + LiF |
Band Gap1.279 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 215.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 158.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 158.6 |
AlN (mp-661) | <0 0 1> | <0 1 -1> | 221.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 139.7 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 126.9 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 190.4 |
CeO2 (mp-20194) | <1 0 0> | <0 1 -1> | 88.4 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 190.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 126.9 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 95.2 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 159.1 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 31.8 |
GaAs (mp-2534) | <1 1 1> | <0 1 -1> | 221.0 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 159.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 349.0 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 158.6 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 190.4 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 126.9 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 88.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 215.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 190.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 349.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 134.6 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 95.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 307.3 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 159.1 |
KCl (mp-23193) | <1 1 0> | <0 1 -1> | 176.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 -1> | 44.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 55.9 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 215.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 31.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 53.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 222.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 63.6 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 31.8 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 95.2 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 159.1 |
ZnSe (mp-1190) | <1 1 1> | <0 1 -1> | 221.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 95.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 31.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 222.1 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 195.5 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 253.8 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 222.8 |
CdS (mp-672) | <1 0 0> | <1 -1 0> | 226.9 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 254.6 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 32.1 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 222.8 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 95.2 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li5FeS4 (mp-776797) | 0.4720 | 0.232 | 3 |
Li13(FeO6)2 (mp-763678) | 0.5614 | 0.076 | 3 |
Li7FeO6 (mp-763688) | 0.5132 | 0.067 | 3 |
Li3(FeS2)2 (mp-753818) | 0.5760 | 0.276 | 3 |
Li7BiO6 (mp-754060) | 0.5941 | 0.012 | 3 |
Li7Mn(O2F)2 (mp-767574) | 0.5407 | 0.285 | 4 |
Li7VO5F (mp-764214) | 0.3221 | 0.081 | 4 |
Li7Mn(O2F)2 (mp-767185) | 0.6121 | 0.065 | 4 |
Li6MnAlO6 (mp-770706) | 0.5211 | 0.121 | 4 |
Li7FeO5F (mp-774077) | 0.5406 | 0.213 | 4 |
Gd2O3 (mp-643084) | 0.6842 | 0.040 | 2 |
Dy2O3 (mp-555574) | 0.6928 | 0.043 | 2 |
Pm2O3 (mp-556584) | 0.6710 | 0.031 | 2 |
MgSi2 (mp-1073530) | 0.6003 | 0.235 | 2 |
Ti9O10 (mp-32813) | 0.6947 | 0.196 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv O F |
Final Energy/Atom-5.2890 eV |
Corrected Energy-316.9519 eV
-316.9519 eV = -296.1827 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 6.7234 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)