Final Magnetic Moment35.002 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-2.370 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. |
Density3.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2B4O7 + Fe3BO5 + LiBO2 + Fe2O3 |
Band Gap1.534 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 143.0 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 238.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 333.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 286.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 190.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 143.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 143.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 286.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 333.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 333.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 238.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 143.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 286.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 286.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 288.1 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 235.3 |
GaSe (mp-1943) | <1 0 1> | <1 1 -1> | 213.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 143.0 |
BN (mp-984) | <1 0 0> | <0 1 1> | 268.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 333.7 |
BN (mp-984) | <1 1 0> | <0 1 1> | 268.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 47.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 286.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 333.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 333.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 294.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 294.1 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 286.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 333.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 294.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 190.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 176.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 238.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 143.0 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 294.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 333.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 286.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 238.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 238.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 333.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 333.7 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 116.1 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 238.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 47.7 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 1> | 141.7 |
MgO (mp-1265) | <1 0 0> | <1 -1 1> | 233.2 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 95.4 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 333.7 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 333.7 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 238.4 |
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) | 0.5237 | 0.063 | 3 |
Li6B4O9 (mp-1020024) | 0.6225 | 0.000 | 3 |
LiFe2(BO3)2 (mp-764878) | 0.2221 | 0.056 | 4 |
LiFe2(BO3)2 (mp-764483) | 0.2295 | 0.198 | 4 |
Li5Fe8(BO3)8 (mp-764464) | 0.1794 | 0.042 | 4 |
Li5Fe8(BO3)8 (mp-766603) | 0.2036 | 0.052 | 4 |
LiFe2(BO3)2 (mp-764573) | 0.2292 | 0.052 | 4 |
Li4Mn2Fe(BO3)4 (mp-767650) | 0.6063 | 0.319 | 5 |
Li8MnFe7(BO3)8 (mp-850743) | 0.7346 | 0.017 | 5 |
Li4MnFe2(BO3)4 (mp-767642) | 0.6717 | 0.055 | 5 |
Li8Mn3Fe5(BO3)8 (mp-775252) | 0.7294 | 0.012 | 5 |
Li2MnFe(BO3)2 (mp-779099) | 0.7319 | 0.011 | 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-7.0535 eV |
Corrected Energy-356.1265 eV
-356.1265 eV = -317.4076 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)