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-2.623 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.024 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. |
Density3.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFeF4 + Fe2O3 + LiF |
Band Gap2.467 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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> | <1 0 0> | 142.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 153.9 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 256.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 280.3 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 142.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 236.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 284.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 176.3 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 142.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 264.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 236.7 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 280.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 264.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 205.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 307.7 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 307.7 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 209.4 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 284.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 236.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 189.4 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 256.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 236.7 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 279.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 189.4 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 209.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 256.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 236.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 212.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 331.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 284.1 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 209.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 331.4 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 279.2 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 279.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 142.0 |
BN (mp-984) | <1 0 0> | <0 1 0> | 153.9 |
BN (mp-984) | <1 1 0> | <1 0 0> | 142.0 |
BN (mp-984) | <1 1 1> | <1 0 0> | 142.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 47.3 |
LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 264.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 284.1 |
Ni (mp-23) | <1 1 0> | <1 0 -1> | 280.3 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 284.1 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 205.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 331.4 |
Al (mp-134) | <1 1 0> | <0 1 0> | 205.2 |
Al (mp-134) | <1 1 1> | <0 1 0> | 307.7 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 236.7 |
PbSe (mp-2201) | <1 1 0> | <1 0 -1> | 280.3 |
PbSe (mp-2201) | <1 1 1> | <1 0 -1> | 280.3 |
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 |
---|---|---|---|
Li5Mn6O16 (mp-764823) | 0.2937 | 0.078 | 3 |
V3Zn2O8 (mp-776282) | 0.2753 | 0.046 | 3 |
Al5(CuO4)3 (mvc-11845) | 0.2359 | 0.169 | 3 |
Li4Co7O16 (mp-771197) | 0.2940 | 0.139 | 3 |
Ti3Zn2O8 (mp-37995) | 0.2895 | 0.088 | 3 |
Li2Ti6Zn3O16 (mp-759849) | 0.3213 | 0.000 | 4 |
Li2V3O3F5 (mp-764201) | 0.3209 | 0.074 | 4 |
LiVOF2 (mp-765452) | 0.1126 | 0.018 | 4 |
Li2Mg3Ti6O16 (mp-772783) | 0.3149 | 0.024 | 4 |
Li2Zn3(Ge3O8)2 (mp-772981) | 0.3128 | 0.018 | 4 |
Fe21O32 (mp-698578) | 0.2855 | 0.195 | 2 |
Mn2O3 (mp-779818) | 0.3552 | 0.079 | 2 |
Fe43O64 (mp-705779) | 0.3571 | 0.120 | 2 |
Al2O3 (mp-7048) | 0.2953 | 0.009 | 2 |
Ga2O3 (mp-886) | 0.3585 | 0.000 | 2 |
Li4Nb3Fe3(SbO8)2 (mp-868012) | 0.6630 | 0.066 | 5 |
Li4Mn3Nb3(SbO8)2 (mp-773620) | 0.7040 | 0.087 | 5 |
Li4Fe3Cu2Sb3O16 (mp-765704) | 0.6921 | 6.532 | 5 |
Na2TiZn2SiO7 (mp-13810) | 0.6850 | 0.000 | 5 |
Na2TiZn2GeO7 (mp-14065) | 0.6811 | 0.007 | 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-5.5763 eV |
Corrected Energy-126.9938 eV
Uncorrected energy = -111.5258 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV
Composition-based energy adjustment (-0.462 eV/atom x 8.0 atoms) = -3.6960 eV
Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV
Corrected energy = -126.9938 eV
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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)