Final Magnetic Moment9.000 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-2.091 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.030 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. |
Density4.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnO2 + LiFeO2 |
Band Gap0.218 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 MauguinP2/m [10] |
Hall-P 2y |
Point Group2/m |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 203.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 234.6 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 165.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 108.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 147.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 170.7 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 175.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 226.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 139.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 139.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 141.8 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 165.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 139.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 220.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 212.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 275.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 275.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 225.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 239.3 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 36.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 155.2 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 265.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 15.5 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 88.5 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 141.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 232.7 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 141.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 165.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 139.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 232.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 141.8 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 175.0 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 147.1 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 117.7 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 75.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 139.6 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 125.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 106.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 257.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 147.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 206.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 225.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 232.7 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 92.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 139.6 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 100.0 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 147.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 263.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 203.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 155.2 |
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 |
---|---|---|---|
Li5Fe7O12 (mp-771531) | 0.2189 | 0.025 | 3 |
InCuSe2 (mp-676764) | 0.1791 | 0.204 | 3 |
NaNi5O6 (mp-765736) | 0.2173 | 0.033 | 3 |
Li2NbS3 (mp-754779) | 0.2051 | 0.085 | 3 |
LiMn3O4 (mp-34650) | 0.2025 | 0.020 | 3 |
Li3Cu(NiO3)2 (mp-780809) | 0.1256 | 0.206 | 4 |
Li2CuNiO4 (mp-771847) | 0.1548 | 0.055 | 4 |
Li2MnFeO4 (mp-770627) | 0.0630 | 0.031 | 4 |
Li3Mn(FeO3)2 (mp-773292) | 0.0837 | 0.251 | 4 |
Li3Ti2NiO6 (mp-772066) | 0.1577 | 0.133 | 4 |
Bi2Te3 (mp-568390) | 0.2777 | 0.248 | 2 |
AgBr (mp-570301) | 0.2833 | 0.042 | 2 |
In2Se3 (mp-1068548) | 0.2740 | 0.530 | 2 |
In2Se3 (mp-20830) | 0.2760 | 0.530 | 2 |
Sb2Te3 (mp-1080789) | 0.2212 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5834 | 0.005 | 5 |
Hg (mp-982872) | 0.3947 | 0.020 | 1 |
Sb (mp-632286) | 0.3811 | 0.059 | 1 |
Te (mp-570459) | 0.4523 | 0.044 | 1 |
Te (mp-10654) | 0.4479 | 0.047 | 1 |
Te (mp-105) | 0.3315 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Fe_pv O |
Final Energy/Atom-6.3433 eV |
Corrected Energy-57.9691 eV
-57.9691 eV = -50.7461 eV (uncorrected energy) - 4.4139 eV (MP Advanced Correction) - 2.8092 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)