Final Magnetic Moment0.998 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.466 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.018 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 ToLiMnBO3 + Li8MnFe7(BO3)8 |
Band Gap3.115 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%)
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 1 1> | 94.9 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 126.7 |
AlN (mp-661) | <1 1 0> | <0 1 -1> | 196.4 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 1> | 177.2 |
GaAs (mp-2534) | <1 1 0> | <1 -1 1> | 177.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 320.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 291.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 203.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 203.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 264.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 -1> | 196.4 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 244.9 |
KCl (mp-23193) | <1 0 0> | <1 -1 0> | 163.0 |
KCl (mp-23193) | <1 1 0> | <0 1 -1> | 294.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 -1 1> | 177.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 320.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 250.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 291.1 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 -1> | 245.5 |
InAs (mp-20305) | <1 0 0> | <1 -1 1> | 295.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 320.2 |
AlN (mp-661) | <0 0 1> | <0 1 -1> | 245.5 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 83.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 244.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 232.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 349.4 |
CeO2 (mp-20194) | <1 0 0> | <1 -1 -1> | 320.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 283.5 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 253.4 |
LiF (mp-1138) | <1 1 0> | <1 -1 0> | 217.3 |
Te2W (mp-22693) | <0 0 1> | <1 -1 1> | 177.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 317.9 |
YVO4 (mp-19133) | <1 0 0> | <1 -1 0> | 271.6 |
YVO4 (mp-19133) | <1 1 0> | <0 1 -1> | 196.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 264.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 244.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 320.2 |
TePb (mp-19717) | <1 0 0> | <0 1 -1> | 343.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 203.8 |
Te2Mo (mp-602) | <1 0 0> | <1 -1 -1> | 320.5 |
Te2Mo (mp-602) | <1 1 1> | <1 0 1> | 190.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 291.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 212.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 262.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 212.0 |
ZnSe (mp-1190) | <1 1 0> | <1 -1 1> | 177.2 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 330.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 -1> | 256.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 291.1 |
BN (mp-984) | <1 0 0> | <0 1 0> | 236.2 |
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 |
---|---|---|---|
Li2MnF4 (mp-764846) | 0.6723 | 0.062 | 3 |
Li3BO3 (mp-27275) | 0.5866 | 0.000 | 3 |
Li6B4O9 (mp-768875) | 0.7053 | 0.063 | 3 |
Li2FeF4 (mp-778532) | 0.7147 | 0.044 | 3 |
Na3CoO3 (mp-777919) | 0.4341 | 0.127 | 3 |
LiCoBO3 (mp-766795) | 0.3513 | 0.139 | 4 |
LiCrBO3 (mp-770242) | 0.3011 | 0.050 | 4 |
LiFeBO3 (mp-777711) | 0.3451 | 0.000 | 4 |
LiMnBO3 (mp-769813) | 0.0693 | 0.006 | 4 |
LiFeBO3 (mp-783910) | 0.3561 | 0.652 | 4 |
Li8Mn3Fe5(BO3)8 (mp-780470) | 0.0497 | 0.014 | 5 |
Li4MnFe3(BO3)4 (mp-779072) | 0.0485 | 0.024 | 5 |
Li2MnFe(BO3)2 (mp-779211) | 0.0430 | 0.018 | 5 |
Li4MnFe3(BO3)4 (mp-778926) | 0.0469 | 0.025 | 5 |
Li4Mn3Fe(BO3)4 (mp-773548) | 0.0485 | 0.014 | 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-7.1219 eV |
Corrected Energy-188.1805 eV
-188.1805 eV = -170.9253 eV (uncorrected energy) - 8.8277 eV (MP Advanced Correction) - 8.4275 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)