Final Magnetic Moment0.004 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-2.205 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.073 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. |
Density2.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi6MnO4 + MnO + LiF |
Band Gap0.374 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 MauguinC2/m [12] |
Hall-C 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> | 280.3 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 128.3 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 93.5 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 88.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 320.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 327.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 352.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 327.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 320.8 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 186.8 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 320.8 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 132.0 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 238.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 193.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 264.0 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 0> | 308.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 186.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 308.0 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 212.2 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 212.2 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 280.3 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 308.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 327.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 140.1 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 264.0 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 193.1 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 140.1 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 186.8 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 176.0 |
TiO2 (mp-2657) | <1 1 1> | <1 1 -1> | 206.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 320.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 320.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 233.6 |
C (mp-66) | <1 0 0> | <0 1 0> | 308.0 |
C (mp-66) | <1 1 0> | <1 0 0> | 140.1 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 280.3 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 320.8 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 233.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 193.1 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 186.8 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 308.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 352.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 280.5 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 220.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 289.7 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 264.0 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 289.7 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 352.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 308.0 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 233.6 |
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 |
---|---|---|---|
Li2FeO2 (mp-774096) | 0.4551 | 0.000 | 3 |
Li5AuO4 (mp-757242) | 0.4346 | 0.001 | 3 |
Li2MnO2 (mp-774124) | 0.3775 | 0.053 | 3 |
Li2CuO2 (mp-4711) | 0.4441 | 0.014 | 3 |
Li2CuO2 (mp-990552) | 0.4271 | 0.014 | 3 |
Li5NiO3F (mp-765386) | 0.4435 | 0.095 | 4 |
Li3Mn5OF11 (mp-767196) | 0.7009 | 0.062 | 4 |
Li5CoO3F (mp-763995) | 0.4378 | 0.143 | 4 |
Li2Ni4OF8 (mp-766659) | 0.6904 | 0.079 | 4 |
Li5FeO3F (mp-764644) | 0.2456 | 0.045 | 4 |
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-5.3232 eV |
Corrected Energy-228.0785 eV
-228.0785 eV = -212.9277 eV (uncorrected energy) - 8.4275 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)