Final Magnetic Moment6.924 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-1.869 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.076 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. |
Density2.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2FeO3 + Li2O2 + Li5FeO4 |
Band Gap0.000 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CdS (mp-672) | <1 1 1> | <0 0 1> | 250.3 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 178.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 250.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 281.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 156.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 281.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 353.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 265.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 156.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 31.3 |
Al (mp-134) | <1 1 0> | <1 0 0> | 44.7 |
Al (mp-134) | <1 1 1> | <1 0 1> | 55.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 110.7 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 178.9 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 276.7 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 276.7 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 156.4 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 220.9 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 250.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 353.5 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 281.6 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 176.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 156.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 219.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 156.4 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 110.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 265.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 187.7 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 213.1 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 142.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 62.6 |
C (mp-66) | <1 1 1> | <0 0 1> | 344.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 156.4 |
Mg (mp-153) | <1 1 1> | <1 0 1> | 221.4 |
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 265.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 31.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 44.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 156.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 166.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 44.7 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 223.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 156.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 219.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 187.7 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 252.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 89.4 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 281.6 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 31.3 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 281.6 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 1> | 55.3 |
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 |
---|---|---|---|
Li7TaO6 (mp-28891) | 0.4783 | 0.033 | 3 |
Li7FeO6 (mp-763688) | 0.3333 | 0.067 | 3 |
Li7NbO6 (mp-37399) | 0.4874 | 0.046 | 3 |
Li7SbO6 (mp-27453) | 0.4462 | 0.023 | 3 |
Li7BiO6 (mp-754060) | 0.4633 | 0.012 | 3 |
LiMn3(O2F)2 (mp-767123) | 0.7026 | 0.093 | 4 |
Li7VO5F (mp-764214) | 0.6366 | 0.081 | 4 |
Li6MnAlO6 (mp-770706) | 0.5722 | 0.121 | 4 |
Li7MnO5F (mp-766915) | 0.5614 | 0.096 | 4 |
KLi4FeO5 (mp-771795) | 0.6095 | 0.058 | 4 |
Sr4N3 (mp-685023) | 0.6620 | 0.191 | 2 |
Cr3N4 (mp-1014365) | 0.6454 | 0.191 | 2 |
Ti3N4 (mp-1080192) | 0.6558 | 0.101 | 2 |
Hf3N4 (mp-776470) | 0.6535 | 0.000 | 2 |
Zr3N4 (mp-277) | 0.6763 | 0.000 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv O |
Final Energy/Atom-5.0997 eV |
Corrected Energy-151.5858 eV
-151.5858 eV = -137.6924 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 5.4660 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)