Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.450 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.021 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. |
Density3.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi8MnFe7(BO3)8 + LiMnBO3 |
Band Gap2.778 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 MauguinPm [6] |
HallP 2y |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 176.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 181.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 235.8 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 58.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 77.9 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 322.0 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 257.6 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 294.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 233.7 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 58.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 269.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 233.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 129.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 155.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 181.8 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 257.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 363.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 322.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 176.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 286.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 207.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 181.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 314.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 233.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 269.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 286.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 129.8 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 269.9 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 269.9 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 294.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 233.7 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 58.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 233.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 129.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 337.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 181.8 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 294.7 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 314.9 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 257.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 129.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 181.8 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 193.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 337.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 155.8 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 222.4 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 296.6 |
Te2W (mp-22693) | <1 1 0> | <1 1 1> | 222.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 314.9 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 176.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 134.9 |
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 |
---|---|---|---|
TiPN3 (mp-989613) | 0.7487 | 0.028 | 3 |
Li3BS3 (mp-5614) | 0.5489 | 0.000 | 3 |
Li3BO3 (mp-27275) | 0.5981 | 0.000 | 3 |
Na3CoO3 (mp-777919) | 0.5489 | 0.127 | 3 |
Li6B4O9 (mp-1020024) | 0.6708 | 0.000 | 3 |
LiCuBO3 (mp-756867) | 0.2302 | 0.096 | 4 |
LiFeBO3 (mp-777255) | 0.2104 | 0.047 | 4 |
LiFeBO3 (mp-769825) | 0.0847 | 0.005 | 4 |
LiCoBO3 (mp-769824) | 0.1530 | 0.152 | 4 |
LiMnBO3 (mp-19131) | 0.0812 | 0.000 | 4 |
Li2MnFe(BO3)2 (mp-779890) | 0.0229 | 0.011 | 5 |
Li3MnFe2(BO3)3 (mp-779856) | 0.0239 | 0.016 | 5 |
Li2MnFe(BO3)2 (mp-778550) | 0.0247 | 0.011 | 5 |
Li3MnFe2(BO3)3 (mp-774373) | 0.0262 | 0.564 | 5 |
Li6MnFe5(BO3)6 (mp-780634) | 0.0236 | 0.021 | 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-7.0573 eV |
Corrected Energy-280.9961 eV
-280.9961 eV = -254.0612 eV (uncorrected energy) - 14.2937 eV (MP Advanced Correction) - 12.6412 eV (MP Anion 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)