Final Magnetic Moment8.999 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-2.428 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.080 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. |
Density3.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnBO3 + Mn2BO4 + Mn3O4 + Li3B7O12 |
Band Gap0.495 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
Crystal Systemmonoclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 49.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 149.1 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 248.5 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 248.5 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 119.3 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 220.4 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 106.3 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 220.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 347.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 149.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 248.5 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 293.9 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 216.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 149.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 220.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 277.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 248.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 298.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 248.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 298.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 277.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 214.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 347.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 298.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 248.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 198.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 347.8 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 185.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 149.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 347.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 347.8 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 216.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 298.1 |
BN (mp-984) | <1 0 0> | <0 1 1> | 293.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 298.1 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 270.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 220.4 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 248.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 324.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 324.7 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 347.8 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 185.0 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 149.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 49.7 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 248.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 298.1 |
MgO (mp-1265) | <1 0 0> | <1 1 1> | 238.6 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 347.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 248.5 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 49.7 |
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 |
---|---|---|---|
LiFe2(BO3)2 (mp-762245) | 0.2287 | 0.047 | 4 |
LiFe2(BO3)2 (mp-764447) | 0.2937 | 0.051 | 4 |
LiFe2(BO3)2 (mp-764720) | 0.2990 | 0.353 | 4 |
Li5Mn8(BO3)8 (mp-777661) | 0.2608 | 0.056 | 4 |
LiFe2(BO3)2 (mp-764678) | 0.3093 | 0.174 | 4 |
Li4Mn2Fe(BO3)4 (mp-767650) | 0.4419 | 0.319 | 5 |
Li3Mn2Fe(BO3)4 (mp-767643) | 0.5667 | 0.339 | 5 |
Li8MnFe7(BO3)8 (mp-850743) | 0.6601 | 0.017 | 5 |
Li4MnFe2(BO3)4 (mp-767642) | 0.4216 | 0.055 | 5 |
Li8Mn3Fe5(BO3)8 (mp-775252) | 0.6658 | 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-7.4923 eV |
Corrected Energy-179.9806 eV
-179.9806 eV = -164.8297 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)