Final Magnetic Moment5.000 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-2.593 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.066 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. |
Density3.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe2O3 + Li3FeF6 |
Band Gap1.725 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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 142.3 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 210.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 155.0 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 310.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 237.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 281.7 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 281.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 189.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 258.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 142.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 237.2 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 281.7 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 265.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 332.1 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 210.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 332.1 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 310.1 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 279.9 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 210.0 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 279.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 284.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 142.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 142.3 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 265.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 332.1 |
Al (mp-134) | <1 1 1> | <0 1 0> | 310.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 258.4 |
TeO2 (mp-2125) | <1 1 1> | <0 1 1> | 210.0 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 140.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 47.4 |
TiO2 (mp-2657) | <0 0 1> | <0 1 1> | 279.9 |
C (mp-66) | <1 1 1> | <1 0 0> | 88.3 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 265.0 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 -1> | 212.6 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 189.7 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 204.6 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 142.3 |
LaF3 (mp-905) | <1 0 0> | <0 1 1> | 210.0 |
LaF3 (mp-905) | <1 0 1> | <1 0 1> | 281.7 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 265.0 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 -1> | 212.6 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 281.7 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 237.2 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 281.7 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 206.7 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 310.1 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 258.4 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 265.0 |
SiC (mp-11714) | <0 0 1> | <0 1 1> | 140.0 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 155.0 |
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 |
---|---|---|---|
Li4Ti11O24 (mp-759812) | 0.4503 | 0.058 | 3 |
Ga4SiO8 (mp-755053) | 0.4754 | 0.068 | 3 |
Ti8Fe35O64 (mp-705641) | 0.4051 | 1.210 | 3 |
Zn(InS2)2 (mp-21409) | 0.4359 | 0.075 | 3 |
LiMn2F5 (mp-774365) | 0.4583 | 0.038 | 3 |
Li6Ni11(OF12)2 (mp-765374) | 0.4386 | 0.179 | 4 |
Li2Ti6Zn3O16 (mp-759849) | 0.4615 | 0.000 | 4 |
Li2Mg3Ti6O16 (mp-772783) | 0.4748 | 0.024 | 4 |
LiVOF2 (mp-765336) | 0.1620 | 0.054 | 4 |
Li2Ti6Zn3O16 (mp-773039) | 0.4719 | 0.001 | 4 |
Fe21O32 (mp-698578) | 0.5126 | 0.195 | 2 |
Mn2O3 (mp-779818) | 0.4796 | 0.079 | 2 |
Fe43O64 (mp-705779) | 0.5026 | 0.120 | 2 |
Fe2O3 (mp-705773) | 0.5011 | 0.225 | 2 |
Al2O3 (mp-7048) | 0.5170 | 0.009 | 2 |
Li4TiCu3(PO4)4 (mp-760136) | 0.7006 | 0.090 | 5 |
Na2TiZn2SiO7 (mp-13810) | 0.6806 | 0.000 | 5 |
Na2TiZn2GeO7 (mp-14065) | 0.7055 | 0.007 | 5 |
Li3Mn2P2(O4F)2 (mp-763234) | 0.6876 | 0.024 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv O F |
Final Energy/Atom-5.5399 eV |
Corrected Energy-249.0766 eV
-249.0766 eV = -221.5943 eV (uncorrected energy) - 21.8640 eV (MP Advanced Correction) - 5.6183 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)