Final Magnetic Moment9.000 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-2.369 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.051 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. |
Density3.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe3BO5 + Li2B4O7 + LiBO2 + Fe2O3 |
Band Gap1.608 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) | <1 0 0> | <1 1 1> | 142.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 143.4 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 239.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 334.6 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 293.9 |
AlN (mp-661) | <1 1 0> | <0 1 -1> | 235.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 334.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 176.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 239.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 286.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 143.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 189.6 |
GaN (mp-804) | <1 0 0> | <0 1 -1> | 117.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 334.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 143.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 286.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 179.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 239.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 286.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 143.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 334.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 334.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 286.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 334.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 287.0 |
GaSe (mp-1943) | <0 0 1> | <0 1 -1> | 235.4 |
GaSe (mp-1943) | <1 0 1> | <1 -1 0> | 212.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 143.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 334.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 334.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 239.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 143.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 293.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 286.8 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 293.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 47.8 |
BN (mp-984) | <1 0 0> | <0 1 1> | 268.6 |
BN (mp-984) | <1 1 0> | <0 1 1> | 268.6 |
BN (mp-984) | <1 1 1> | <0 1 0> | 176.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 47.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 286.8 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 334.6 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 334.6 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 239.0 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 143.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 334.6 |
C (mp-66) | <1 1 1> | <0 0 1> | 286.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 293.9 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 286.8 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 334.6 |
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 |
---|---|---|---|
Li6B4O9 (mp-768875) | 0.6551 | 0.063 | 3 |
Li6B4O9 (mp-1020024) | 0.6865 | 0.000 | 3 |
Li5Fe8(BO3)8 (mp-764798) | 0.1326 | 0.038 | 4 |
LiFe2(BO3)2 (mp-764678) | 0.1602 | 0.051 | 4 |
Li5Fe8(BO3)8 (mp-764576) | 0.1506 | 0.040 | 4 |
LiFe2(BO3)2 (mp-764570) | 0.0763 | 0.051 | 4 |
LiFe2(BO3)2 (mp-764552) | 0.1316 | 0.047 | 4 |
Li4Mn2Fe(BO3)4 (mp-767650) | 0.4663 | 0.067 | 5 |
Li8MnFe7(BO3)8 (mp-850743) | 0.5712 | 0.017 | 5 |
Li4MnFe2(BO3)4 (mp-767642) | 0.4365 | 0.055 | 5 |
Li8MnFe7(BO3)8 (mp-780443) | 0.5760 | 0.000 | 5 |
Li8Mn3Fe5(BO3)8 (mp-775252) | 0.5708 | 0.012 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv B O |
Final Energy/Atom-7.1155 eV |
Corrected Energy-351.7992 eV
-351.7992 eV = -313.0803 eV (uncorrected energy) - 21.8640 eV (MP Advanced Correction) - 16.8550 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)