Final Magnetic Moment37.022 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-2.481 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.013 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. |
Density3.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi8MnFe7(BO3)8 + LiMnBO3 |
Band Gap2.996 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 309.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 214.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 214.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 357.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 214.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 166.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 119.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 285.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 71.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 166.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 190.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 333.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 143.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 285.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 357.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 119.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 285.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 71.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 357.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 309.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 166.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 357.4 |
Al (mp-134) | <1 1 0> | <0 0 1> | 357.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 143.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 238.3 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 309.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 309.8 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 95.3 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 166.8 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 357.4 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 143.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 190.6 |
C (mp-66) | <1 1 1> | <0 0 1> | 285.9 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 357.4 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 166.8 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 214.5 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 333.6 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 143.0 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 219.5 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 219.5 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 309.8 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 357.4 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 166.8 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 357.4 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 309.8 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 225.9 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 285.9 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 309.8 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 119.1 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 285.9 |
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 |
---|---|---|---|
Li3MnF5 (mp-763332) | 0.7048 | 0.083 | 3 |
Li3BO3 (mp-27275) | 0.6816 | 0.000 | 3 |
Na3CoO3 (mp-777919) | 0.4852 | 0.127 | 3 |
Li6B4O9 (mp-1020024) | 0.7006 | 0.000 | 3 |
Mg3WN4 (mp-1030015) | 0.7367 | 0.000 | 3 |
LiMnBO3 (mp-849500) | 0.0766 | 0.000 | 4 |
LiNiBO3 (mp-766153) | 0.2491 | 0.069 | 4 |
LiMnBO3 (mp-850971) | 0.0700 | 0.006 | 4 |
LiFeBO3 (mp-777711) | 0.1341 | 0.000 | 4 |
LiFeBO3 (mp-783910) | 0.1606 | 0.016 | 4 |
Li8Mn7Fe(BO3)8 (mp-775268) | 0.0315 | 0.002 | 5 |
Li4Mn3Fe(BO3)4 (mp-778866) | 0.0296 | 0.005 | 5 |
Li8Mn7Fe(BO3)8 (mp-780298) | 0.0310 | 0.003 | 5 |
Li4Mn3Fe(BO3)4 (mp-779804) | 0.0274 | 0.005 | 5 |
Li8Mn7Fe(BO3)8 (mp-779173) | 0.0308 | 0.003 | 5 |
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 B O |
Final Energy/Atom-7.1732 eV |
Corrected Energy-375.9075 eV
Uncorrected energy = -344.3115 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-1.668 eV/atom x 5.0 atoms) = -8.3400 eV
Composition-based energy adjustment (-2.256 eV/atom x 3.0 atoms) = -6.7680 eV
Corrected energy = -375.9075 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)