Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.007 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.680 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. |
Density3.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe2O3 + LiFeF4 + Li3FeF6 |
Band Gap2.025 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) | <0 0 1> | <1 -1 1> | 172.1 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 274.5 |
AlN (mp-661) | <1 1 0> | <0 1 -1> | 223.7 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 109.8 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 285.9 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 223.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 212.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 282.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 282.8 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 164.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 282.8 |
BaF2 (mp-1029) | <1 1 1> | <1 1 0> | 274.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 247.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 212.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 212.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 282.8 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 90.3 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 319.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 -1> | 223.7 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 164.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 282.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 212.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 -1 0> | 317.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 329.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 219.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 212.1 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 109.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 282.8 |
InAs (mp-20305) | <1 1 0> | <0 1 -1> | 268.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 141.4 |
CdS (mp-672) | <1 0 1> | <0 1 -1> | 134.2 |
CdS (mp-672) | <1 1 0> | <0 1 -1> | 313.2 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 164.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 247.4 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 164.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 318.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 -1> | 171.5 |
Te2W (mp-22693) | <0 1 0> | <0 1 -1> | 268.5 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 164.7 |
TePb (mp-19717) | <1 1 0> | <1 1 1> | 290.0 |
YVO4 (mp-19133) | <1 0 0> | <1 1 -1> | 285.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 282.8 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 286.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 247.4 |
Te2Mo (mp-602) | <0 0 1> | <1 -1 -1> | 230.7 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 282.8 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 274.5 |
Ag (mp-124) | <1 0 0> | <0 1 -1> | 223.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 176.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 274.5 |
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 |
---|---|---|---|
In11(SbO8)3 (mp-674374) | 0.4395 | 0.015 | 3 |
In4(SnO4)3 (mp-676320) | 0.4663 | 0.039 | 3 |
Sc11Nb3O24 (mp-676191) | 0.4813 | 0.016 | 3 |
Mg2Zr5O12 (mp-675716) | 0.3896 | 0.046 | 3 |
In4(SnO4)3 (mp-673669) | 0.4626 | 0.039 | 3 |
Li4Mn3OF11 (mp-861557) | 0.4370 | 0.040 | 4 |
Li3Fe4(OF3)3 (mp-777493) | 0.3490 | 0.070 | 4 |
Li2Fe5O5F7 (mp-849531) | 0.3992 | 0.093 | 4 |
Li3V4(OF3)3 (mp-766144) | 0.3344 | 0.106 | 4 |
Li3Fe4(OF3)3 (mp-780008) | 0.3384 | 0.079 | 4 |
Ti4O7 (mp-778663) | 0.6008 | 0.092 | 2 |
V2O3 (mp-777698) | 0.6226 | 0.075 | 2 |
Cu6AgBi12PbS22 (mp-651706) | 0.6809 | 0.025 | 5 |
Sr2AlCu2AgO7 (mvc-296) | 0.6274 | 0.118 | 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-4.8590 eV |
Corrected Energy-105.3603 eV
-105.3603 eV = -92.3214 eV (uncorrected energy) - 10.9320 eV (MP Advanced Correction) - 2.1069 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)