Final Magnetic Moment36.961 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-2.458 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.054 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. |
Density3.13 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 [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 1 0> | 277.2 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 144.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 192.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 144.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 240.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 281.6 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 294.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 221.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 277.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 240.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 281.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 240.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 277.2 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 277.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 240.8 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 221.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 281.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 240.8 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 277.2 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 281.6 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 218.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 277.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 240.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 144.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 144.5 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 144.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 289.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 337.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 214.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 277.2 |
BN (mp-984) | <1 0 0> | <0 1 1> | 294.9 |
BN (mp-984) | <1 0 1> | <0 1 0> | 332.6 |
BN (mp-984) | <1 1 0> | <0 1 0> | 166.3 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 277.2 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 218.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 240.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 192.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 240.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 332.6 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 277.2 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 218.6 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 332.6 |
CdTe (mp-406) | <1 0 0> | <1 1 0> | 218.6 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 277.2 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 277.2 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 240.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 289.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 48.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 48.2 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 221.2 |
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) | 0.7328 | 0.000 | 3 |
Li6B4O9 (mp-768875) | 0.6617 | 0.063 | 3 |
Na3CoO3 (mp-777919) | 0.6327 | 0.127 | 3 |
Li6B4O9 (mp-1020024) | 0.6092 | 0.000 | 3 |
LiMn2(BO3)2 (mp-775226) | 0.2497 | 0.069 | 4 |
Li3Mn4(BO3)4 (mp-779341) | 0.2142 | 0.033 | 4 |
Li3Mn4(BO3)4 (mp-778832) | 0.2563 | 0.034 | 4 |
LiMn2(BO3)2 (mp-777663) | 0.2413 | 0.068 | 4 |
LiMn2(BO3)2 (mp-781074) | 0.2280 | 0.074 | 4 |
Li4Mn2Fe(BO3)4 (mp-767650) | 0.3871 | 0.319 | 5 |
Li8MnFe7(BO3)8 (mp-850743) | 0.5884 | 0.017 | 5 |
Li4MnFe2(BO3)4 (mp-767642) | 0.4331 | 0.055 | 5 |
Li8Mn3Fe5(BO3)8 (mp-778883) | 0.5761 | 0.015 | 5 |
Li8Mn5Fe3(BO3)8 (mp-780292) | 0.5810 | 0.011 | 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-7.4518 eV |
Corrected Energy-365.6311 eV
-365.6311 eV = -335.3294 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 13.4468 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)