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-2.430 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.078 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. |
Density3.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnBO3 + Mn2BO4 + Mn3O4 + Li3B7O12 |
Band Gap0.000 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 [2] |
Hall-P 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> | 153.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 215.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 145.2 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 242.0 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 242.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 153.6 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 173.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 122.9 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 130.0 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 57.4 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 317.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 -1> | 172.3 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 130.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 92.1 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 242.0 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 290.4 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 223.1 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 86.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 173.3 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 57.4 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 86.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 290.4 |
SiO2 (mp-6930) | <1 1 0> | <0 1 -1> | 287.2 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 242.0 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 290.4 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 145.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 30.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 92.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 215.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 259.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 43.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 276.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 130.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 337.9 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 130.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 92.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 92.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 337.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 153.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 276.4 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 338.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 130.0 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 290.4 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 254.1 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 130.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 153.6 |
CdS (mp-672) | <1 1 0> | <1 1 -1> | 147.7 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 130.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 92.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 337.9 |
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 |
---|---|---|---|
Li3BO3 (mp-27275) | 0.6625 | 0.000 | 3 |
Li6B4O9 (mp-768875) | 0.6257 | 0.063 | 3 |
LiMnF3 (mp-763003) | 0.7337 | 0.094 | 3 |
Na3CoO3 (mp-777919) | 0.5548 | 0.127 | 3 |
Li6B4O9 (mp-1020024) | 0.5816 | 0.000 | 3 |
LiMn2(BO3)2 (mp-850994) | 0.1988 | 0.066 | 4 |
LiMn2(BO3)2 (mp-781673) | 0.1918 | 0.076 | 4 |
LiMn2(BO3)2 (mp-780096) | 0.1808 | 0.176 | 4 |
LiMn2(BO3)2 (mp-780198) | 0.1471 | 0.084 | 4 |
LiMn2(BO3)2 (mp-850898) | 0.1571 | 0.076 | 4 |
Si3N4 (mp-568867) | 0.7353 | 0.707 | 2 |
Al2O3 (mp-754531) | 0.7276 | 0.076 | 2 |
Li4Mn2Fe(BO3)4 (mp-767650) | 0.3732 | 0.319 | 5 |
Li8MnFe7(BO3)8 (mp-850743) | 0.4791 | 0.017 | 5 |
Li4MnFe2(BO3)4 (mp-767642) | 0.3521 | 0.055 | 5 |
Li8Mn3Fe5(BO3)8 (mp-778883) | 0.4772 | 0.015 | 5 |
Li8Mn3Fe5(BO3)8 (mp-775252) | 0.4876 | 0.012 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv B O |
Final Energy/Atom-7.4939 eV |
Corrected Energy-180.0166 eV
-180.0166 eV = -164.8658 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)