Final Magnetic Moment18.981 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-2.493 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density3.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi8MnFe7(BO3)8 + LiMnBO3 |
Band Gap3.041 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 119.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 285.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 71.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 167.0 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 164.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 334.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 143.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 286.2 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 1> | 300.3 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 1> | 240.3 |
SiO2 (mp-6930) | <1 1 0> | <1 -1 1> | 240.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 119.3 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 285.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 71.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 262.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 -1 1> | 180.2 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 329.7 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 274.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 167.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 242.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 274.8 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 274.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 357.8 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 219.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 214.7 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 296.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 310.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 71.6 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 119.3 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 274.8 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 274.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 214.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 71.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 214.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 214.7 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 302.6 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 285.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 214.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 95.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 286.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 286.2 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 274.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 167.0 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 219.8 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 219.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 95.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 71.6 |
BN (mp-984) | <1 0 0> | <1 -1 0> | 331.1 |
BN (mp-984) | <1 0 1> | <0 0 1> | 214.7 |
BN (mp-984) | <1 1 0> | <0 1 0> | 164.9 |
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 |
---|---|---|---|
Li3MnF5 (mp-763332) | 0.7106 | 0.083 | 3 |
Li3BO3 (mp-27275) | 0.6708 | 0.000 | 3 |
Na3CoO3 (mp-777919) | 0.4760 | 0.127 | 3 |
Li6B4O9 (mp-1020024) | 0.6953 | 0.000 | 3 |
Mg3WN4 (mp-1030015) | 0.7302 | 0.000 | 3 |
LiMnBO3 (mp-849500) | 0.0697 | 0.000 | 4 |
LiNiBO3 (mp-766153) | 0.2514 | 0.069 | 4 |
LiMnBO3 (mp-850971) | 0.0500 | 0.006 | 4 |
LiFeBO3 (mp-777711) | 0.1343 | 0.000 | 4 |
LiFeBO3 (mp-783910) | 0.1626 | 0.016 | 4 |
Li8Mn7Fe(BO3)8 (mp-775268) | 0.0217 | 0.002 | 5 |
Li4Mn3Fe(BO3)4 (mp-778866) | 0.0275 | 0.005 | 5 |
Li8Mn7Fe(BO3)8 (mp-780298) | 0.0258 | 0.003 | 5 |
Li4Mn3Fe(BO3)4 (mp-779804) | 0.0242 | 0.005 | 5 |
Li8Mn5Fe3(BO3)8 (mp-779870) | 0.0265 | 0.050 | 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-7.2210 eV |
Corrected Energy-189.5061 eV
-189.5061 eV = -173.3031 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 7.7756 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)