Final Magnetic Moment38.965 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-2.511 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density3.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi8MnFe7(BO3)8 + LiMnBO3 |
Band Gap2.974 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) | <1 0 1> | <0 0 1> | 143.9 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 239.9 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 239.9 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 298.1 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 298.9 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 239.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 335.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 119.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 143.9 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 119.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 335.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 287.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 335.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 143.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 287.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 -1> | 305.1 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 -1> | 242.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 238.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 239.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 239.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 143.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 179.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 335.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 -1> | 305.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 -1> | 244.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 287.9 |
CdS (mp-672) | <1 0 0> | <0 1 -1> | 305.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 335.8 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 239.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 335.8 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 143.9 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 287.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 287.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 335.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 295.7 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 238.8 |
BN (mp-984) | <0 0 1> | <0 1 -1> | 305.1 |
BN (mp-984) | <1 0 0> | <0 1 1> | 268.8 |
BN (mp-984) | <1 1 0> | <0 1 1> | 268.8 |
BN (mp-984) | <1 1 1> | <0 1 0> | 239.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 48.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 287.9 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 1> | 144.4 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 298.1 |
Al (mp-134) | <1 0 0> | <0 1 -1> | 244.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 298.9 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 287.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 -1> | 305.1 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 -1> | 298.1 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 335.8 |
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) | 0.7124 | 0.083 | 3 |
Li3BO3 (mp-27275) | 0.6877 | 0.000 | 3 |
Na3CoO3 (mp-777919) | 0.4902 | 0.127 | 3 |
Li6B4O9 (mp-1020024) | 0.7074 | 0.000 | 3 |
Mg3WN4 (mp-1030015) | 0.7264 | 0.000 | 3 |
LiMnBO3 (mp-849500) | 0.0803 | 0.000 | 4 |
LiNiBO3 (mp-766153) | 0.2656 | 0.069 | 4 |
LiMnBO3 (mp-850971) | 0.0437 | 0.006 | 4 |
LiFeBO3 (mp-777711) | 0.1350 | 0.000 | 4 |
LiFeBO3 (mp-783910) | 0.1771 | 0.016 | 4 |
Li8Mn7Fe(BO3)8 (mp-779873) | 0.0202 | 0.003 | 5 |
Li4Mn3Fe(BO3)4 (mp-774081) | 0.0297 | 0.012 | 5 |
Li8Mn7Fe(BO3)8 (mp-775268) | 0.0293 | 0.002 | 5 |
Li4Mn3Fe(BO3)4 (mp-778690) | 0.0284 | 0.017 | 5 |
Li8Mn7Fe(BO3)8 (mp-780298) | 0.0255 | 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-7.2762 eV |
Corrected Energy-379.6756 eV
Uncorrected energy = -349.2556 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 7.0 atoms) = -11.6760 eV
Composition-based energy adjustment (-2.256 eV/atom x 1.0 atoms) = -2.2560 eV
Corrected energy = -379.6756 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)