Final Magnetic Moment35.000 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-2.378 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.042 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. |
Density3.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2B4O7 + Fe3BO5 + LiBO2 + Fe2O3 |
Band Gap1.581 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 1 0> | <0 0 1> | 237.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 288.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 286.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 173.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 237.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 285.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 142.7 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 288.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 115.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 142.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 142.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 333.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 285.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 232.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 333.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 237.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 333.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 333.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 -1> | 176.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 285.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 333.1 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 237.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 142.7 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 285.5 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 230.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 333.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 285.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 333.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 47.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 95.2 |
GaSe (mp-1943) | <1 0 1> | <1 1 -1> | 214.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 142.7 |
BN (mp-984) | <1 1 0> | <0 1 1> | 263.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 333.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 142.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 230.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 288.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 285.5 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 237.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 333.1 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 285.5 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 286.6 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 286.6 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 333.1 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 142.7 |
SiC (mp-7631) | <1 1 0> | <0 1 0> | 230.9 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 333.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 333.1 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 237.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 47.6 |
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) | 0.6286 | 0.063 | 3 |
Li6B4O9 (mp-1020024) | 0.6972 | 0.000 | 3 |
LiFe2(BO3)2 (mp-767427) | 0.1812 | 0.056 | 4 |
LiFe2(BO3)2 (mp-764662) | 0.1846 | 0.460 | 4 |
LiFe2(BO3)2 (mp-764589) | 0.1641 | 0.899 | 4 |
LiFe2(BO3)2 (mp-764587) | 0.1808 | 0.271 | 4 |
LiFe2(BO3)2 (mp-764547) | 0.1656 | 0.053 | 4 |
Li4Mn2Fe(BO3)4 (mp-767650) | 0.6693 | 0.319 | 5 |
Li4MnFe2(BO3)4 (mp-767642) | 0.7231 | 0.055 | 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-7.0621 eV |
Corrected Energy-356.5142 eV
-356.5142 eV = -317.7953 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)