Final Magnetic Moment37.028 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-2.484 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.011 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 ToLiMnBO3 + Li8MnFe7(BO3)8 |
Band Gap3.007 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> | 310.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 71.7 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 119.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 215.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 215.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 262.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 238.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 310.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 215.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 167.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 119.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 286.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 71.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 167.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 358.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 143.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 238.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 219.4 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 286.6 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 215.0 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 310.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 310.5 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 238.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 23.9 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 219.4 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 95.5 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 167.2 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 215.0 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 310.5 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 215.0 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 143.3 |
C (mp-66) | <1 0 0> | <0 0 1> | 191.1 |
C (mp-66) | <1 1 1> | <0 0 1> | 286.6 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 358.3 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 167.2 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 215.0 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 334.4 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 143.3 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 0> | 219.4 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 0> | 219.4 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 310.5 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 358.3 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 167.2 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 358.3 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 310.5 |
Ni (mp-23) | <1 1 0> | <1 -1 1> | 225.3 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 286.6 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 215.0 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 310.5 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 119.4 |
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) | 0.7138 | 0.083 | 3 |
Li3BO3 (mp-27275) | 0.6651 | 0.000 | 3 |
Na3CoO3 (mp-777919) | 0.4709 | 0.127 | 3 |
Li6B4O9 (mp-1020024) | 0.6899 | 0.000 | 3 |
Mg3WN4 (mp-1030015) | 0.7366 | 0.000 | 3 |
LiMnBO3 (mp-849500) | 0.0700 | 0.000 | 4 |
LiNiBO3 (mp-766153) | 0.2349 | 0.030 | 4 |
LiMnBO3 (mp-850971) | 0.0707 | 0.006 | 4 |
LiFeBO3 (mp-777711) | 0.1426 | 0.000 | 4 |
LiFeBO3 (mp-783910) | 0.1655 | 0.652 | 4 |
Li8Mn7Fe(BO3)8 (mp-779167) | 0.0453 | 0.003 | 5 |
Li4Mn3Fe(BO3)4 (mp-779197) | 0.0445 | 0.005 | 5 |
Li8Mn7Fe(BO3)8 (mp-778763) | 0.0427 | 0.002 | 5 |
Li4Mn3Fe(BO3)4 (mp-850374) | 0.0388 | 0.006 | 5 |
Li8Mn7Fe(BO3)8 (mp-779202) | 0.0437 | 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-7.1760 eV |
Corrected Energy-377.9042 eV
-377.9042 eV = -344.4460 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 16.6033 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)