Final Magnetic Moment19.010 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-2.491 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density3.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi8MnFe7(BO3)8 + LiMnBO3 |
Band Gap2.966 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 201.2 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 237.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 129.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 167.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 193.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 296.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 83.5 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 150.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 -1> | 301.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 317.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 197.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 284.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 161.6 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 142.2 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 142.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 317.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 247.1 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 284.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 317.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 331.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 208.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 345.9 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 201.2 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 254.1 |
Te2W (mp-22693) | <0 1 1> | <1 1 -1> | 225.7 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 331.8 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 237.0 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 284.4 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 331.8 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 98.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 258.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 247.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 290.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 258.5 |
BN (mp-984) | <1 1 0> | <1 0 0> | 345.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 345.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 237.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 -1> | 225.7 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 292.4 |
GaN (mp-804) | <1 0 0> | <1 1 -1> | 150.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 167.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 247.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 254.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 176.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 197.7 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 237.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 176.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 292.4 |
TiO2 (mp-2657) | <1 0 0> | <0 1 -1> | 288.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 197.7 |
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 |
---|---|---|---|
Li2MnF4 (mp-764846) | 0.6802 | 0.062 | 3 |
Li3BO3 (mp-27275) | 0.6001 | 0.000 | 3 |
Li6B4O9 (mp-768875) | 0.7031 | 0.063 | 3 |
Na3CoO3 (mp-777919) | 0.4321 | 0.127 | 3 |
Li6B4O9 (mp-1020024) | 0.7154 | 0.000 | 3 |
LiNiBO3 (mp-761322) | 0.3418 | 0.032 | 4 |
LiCrBO3 (mp-770242) | 0.2912 | 0.050 | 4 |
LiFeBO3 (mp-777711) | 0.3252 | 0.000 | 4 |
LiMnBO3 (mp-769813) | 0.0695 | 0.006 | 4 |
LiFeBO3 (mp-783910) | 0.3423 | 0.016 | 4 |
Li8Mn7Fe(BO3)8 (mp-850771) | 0.0380 | 0.003 | 5 |
Li8Mn7Fe(BO3)8 (mp-779854) | 0.0371 | 0.003 | 5 |
Li8Mn7Fe(BO3)8 (mp-779234) | 0.0300 | 0.003 | 5 |
Li4Mn3Fe(BO3)4 (mp-773548) | 0.0200 | 0.014 | 5 |
Li4Mn3Fe(BO3)4 (mp-850958) | 0.0323 | 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-7.2191 eV |
Corrected Energy-188.7617 eV
Uncorrected energy = -173.2577 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.668 eV/atom x 3.0 atoms) = -5.0040 eV
Composition-based energy adjustment (-2.256 eV/atom x 1.0 atoms) = -2.2560 eV
Corrected energy = -188.7617 eV
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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)