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-2.349 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.065 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. |
Density2.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnO2 + Li2O + LiF |
Band Gap2.491 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) | <0 0 1> | <1 1 1> | 205.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 -1> | 236.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 257.2 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 257.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 164.8 |
AlN (mp-661) | <1 0 0> | <1 1 -1> | 46.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 157.9 |
AlN (mp-661) | <1 1 0> | <1 -1 0> | 183.2 |
AlN (mp-661) | <1 1 1> | <1 -1 1> | 232.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 -1> | 237.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 205.7 |
CeO2 (mp-20194) | <1 1 1> | <0 1 -1> | 271.5 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 197.0 |
GaAs (mp-2534) | <1 1 0> | <1 -1 -1> | 138.9 |
GaAs (mp-2534) | <1 1 1> | <1 -1 -1> | 173.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 266.5 |
BaF2 (mp-1029) | <1 1 0> | <1 -1 0> | 274.8 |
GaN (mp-804) | <0 0 1> | <0 1 -1> | 169.7 |
GaN (mp-804) | <1 0 0> | <1 -1 0> | 122.1 |
GaN (mp-804) | <1 0 1> | <1 -1 -1> | 208.4 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 203.6 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 205.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 -1> | 169.7 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 -1> | 138.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 177.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 192.3 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 205.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 302.2 |
KCl (mp-23193) | <1 1 0> | <0 1 -1> | 237.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 154.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 296.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 266.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 -1 -1> | 138.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 -1> | 271.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 148.0 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 266.5 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 266.5 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 197.0 |
ZnSe (mp-1190) | <1 1 0> | <1 -1 -1> | 138.9 |
ZnSe (mp-1190) | <1 1 1> | <1 -1 -1> | 173.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 197.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 192.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 -1 0> | 274.8 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 264.4 |
CdS (mp-672) | <1 0 0> | <1 -1 -1> | 173.7 |
CdS (mp-672) | <1 0 1> | <1 -1 1> | 232.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 252.6 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 205.0 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 118.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 164.8 |
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 |
---|---|---|---|
Li7(CoO3)2 (mp-868637) | 0.5918 | 0.217 | 3 |
Li4GeS4 (mp-30249) | 0.6095 | 0.000 | 3 |
Li4FeO4 (mp-769843) | 0.5979 | 0.080 | 3 |
Li4VS4 (mp-768414) | 0.6264 | 0.041 | 3 |
Li3FeF5 (mp-776683) | 0.5169 | 0.280 | 3 |
Li6FeO5F (mp-765049) | 0.5269 | 0.088 | 4 |
Li6MnO3F2 (mp-764334) | 0.5593 | 0.104 | 4 |
Li7Mn(O2F)2 (mp-767574) | 0.4076 | 0.285 | 4 |
Li7VO5F (mp-764214) | 0.5313 | 0.081 | 4 |
Li7FeO5F (mp-774077) | 0.5126 | 0.213 | 4 |
Sr4N3 (mp-685023) | 0.5652 | 0.191 | 2 |
In4Te3 (mp-617281) | 0.7211 | 0.000 | 2 |
In4Se3 (mp-19932) | 0.7133 | 0.027 | 2 |
PbS (mp-1079543) | 0.7240 | 0.164 | 2 |
Ti9O10 (mp-32813) | 0.6763 | 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-5.2542 eV |
Corrected Energy-315.5931 eV
Uncorrected energy = -294.2331 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-0.462 eV/atom x 8.0 atoms) = -3.6960 eV
Composition-based energy adjustment (-1.668 eV/atom x 4.0 atoms) = -6.6720 eV
Corrected energy = -315.5931 eV
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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)