Final Magnetic Moment35.008 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-2.381 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.037 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. |
Density3.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe2O3 + LiBO2 + Li2B4O7 + Fe3BO5 |
Band Gap1.421 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 |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 24.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 212.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 71.9 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 119.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 215.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 263.5 |
AlN (mp-661) | <1 1 0> | <1 -1 0> | 106.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 311.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 215.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 167.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 119.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 287.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 71.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 167.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 191.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 335.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 143.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 287.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 359.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 119.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 287.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 71.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 359.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 311.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 167.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 359.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 287.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 359.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 215.6 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 183.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 71.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 95.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 287.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 287.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 215.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 71.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 167.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 71.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 215.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 24.0 |
LiNbO3 (mp-3731) | <1 0 0> | <1 -1 1> | 217.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 287.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 359.3 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 287.5 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 311.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 167.7 |
Al (mp-134) | <1 1 0> | <0 0 1> | 359.3 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 215.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 311.4 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 239.6 |
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 |
---|---|---|---|
Li5Fe8(BO3)8 (mp-764542) | 0.1427 | 0.046 | 4 |
LiFe2(BO3)2 (mp-764651) | 0.2040 | 0.179 | 4 |
Li5Fe8(BO3)8 (mp-764657) | 0.1760 | 0.043 | 4 |
Li5Fe8(BO3)8 (mp-764862) | 0.2166 | 0.109 | 4 |
Li5Fe8(BO3)8 (mp-775280) | 0.1631 | 0.044 | 4 |
Li6B4O9 (mp-768875) | 0.5649 | 0.063 | 3 |
Li4B2O5 (mp-768890) | 0.7088 | 0.070 | 3 |
Li6B4O9 (mp-1020024) | 0.6873 | 0.000 | 3 |
Li2MnFe(BO3)2 (mp-779099) | 0.7411 | 0.003 | 5 |
Li4MnFe2(BO3)4 (mp-767642) | 0.7109 | 0.048 | 5 |
Li4Mn2Fe(BO3)4 (mp-767650) | 0.5022 | 0.068 | 5 |
Li4MnFe3(BO3)4 (mp-779067) | 0.7399 | 0.003 | 5 |
Li8Mn3Fe5(BO3)8 (mp-775252) | 0.7473 | 0.002 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points16 |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv B O |
Final Energy/Atom-7.0566 eV |
Corrected Energy-356.2665 eV
-356.2665 eV = -317.5476 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)