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-2.638 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.057 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. |
Density3.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFeF4 + FeF3 + Fe2O3 |
Band Gap1.905 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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 1> | 143.6 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 165.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 202.4 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 165.9 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 67.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 165.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 238.6 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 248.8 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 67.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 290.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 318.1 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 67.5 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 215.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 -1> | 332.3 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 215.4 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 269.9 |
Ag (mp-124) | <1 1 0> | <0 1 -1> | 124.6 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 202.4 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 202.4 |
BN (mp-984) | <0 0 1> | <1 0 0> | 202.4 |
BN (mp-984) | <1 0 0> | <0 1 0> | 331.8 |
BN (mp-984) | <1 0 1> | <0 1 0> | 331.8 |
BN (mp-984) | <1 1 0> | <1 0 0> | 67.5 |
BN (mp-984) | <1 1 1> | <0 1 -1> | 290.8 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 0> | 124.4 |
Al (mp-134) | <1 1 0> | <0 1 0> | 248.8 |
Al (mp-134) | <1 1 1> | <1 0 0> | 202.4 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 248.8 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 202.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 287.2 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 331.8 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 202.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 202.4 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 165.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 165.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 159.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 248.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 202.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 202.4 |
CdS (mp-672) | <1 0 1> | <0 1 -1> | 290.8 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 248.8 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 202.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 248.8 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 287.2 |
Te2W (mp-22693) | <1 1 0> | <0 1 1> | 215.4 |
Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 287.2 |
Ag (mp-124) | <1 0 0> | <0 1 -1> | 207.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 67.5 |
TeO2 (mp-2125) | <0 0 1> | <0 1 -1> | 290.8 |
SiC (mp-7631) | <1 0 0> | <0 1 1> | 143.6 |
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 |
---|---|---|---|
MnOF (mp-782725) | 0.2252 | 0.085 | 3 |
Fe3(OF2)2 (mp-779246) | 0.2229 | 0.100 | 3 |
Li2FeF6 (mp-777860) | 0.2327 | 0.017 | 3 |
GaAsO4 (mp-531272) | 0.2228 | 0.065 | 3 |
Fe3(OF2)2 (mp-779976) | 0.2345 | 0.439 | 3 |
LiV2OF5 (mp-863884) | 0.2296 | 0.134 | 4 |
LiFe2OF5 (mp-850961) | 0.2474 | 0.552 | 4 |
LiFe7(O3F5)2 (mp-777195) | 0.2437 | 0.107 | 4 |
LiFe2OF5 (mp-777210) | 0.2370 | 0.558 | 4 |
LiV2OF5 (mp-861457) | 0.2104 | 0.210 | 4 |
TiO2 (mp-775938) | 0.3610 | 0.039 | 2 |
ZrO2 (mp-775980) | 0.4261 | 0.051 | 2 |
VO2 (mp-715553) | 0.4217 | 0.273 | 2 |
SiO2 (mp-32667) | 0.3877 | 0.241 | 2 |
HfO2 (mp-776097) | 0.4285 | 0.028 | 2 |
SrLaMnRuO6 (mp-39239) | 0.6867 | 0.084 | 5 |
LaZnCrWO6 (mvc-9890) | 0.7271 | 0.175 | 5 |
SrLaMnRuO6 (mp-690590) | 0.6929 | 0.084 | 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-5.4063 eV |
Corrected Energy-168.4967 eV
Uncorrected energy = -145.9697 eV
Composition-based energy adjustment (-0.687 eV/atom x 3.0 atoms) = -2.0610 eV
Composition-based energy adjustment (-0.462 eV/atom x 15.0 atoms) = -6.9300 eV
Composition-based energy adjustment (-2.256 eV/atom x 6.0 atoms) = -13.5360 eV
Corrected energy = -168.4967 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)