Final Magnetic Moment10.001 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-2.648 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.070 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. |
Density3.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe2O3 + Li3FeF6 + FeF3 |
Band Gap2.181 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> | <0 1 1> | 318.5 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 278.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 327.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 237.9 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 278.3 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 65.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 277.5 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 238.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 158.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 317.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 196.3 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 65.4 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 303.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 118.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 196.3 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 196.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 198.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 198.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 118.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 356.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 277.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 277.5 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 261.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 198.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 261.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 198.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 356.8 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 227.5 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 196.3 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 303.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 196.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 317.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 317.2 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 278.3 |
GaN (mp-804) | <1 1 1> | <0 1 -1> | 274.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 65.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 277.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 278.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 327.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 -1> | 283.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 303.4 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 159.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 237.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 198.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 198.2 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 196.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 261.7 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 227.5 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 261.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 317.2 |
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 |
---|---|---|---|
LiVF4 (mp-777566) | 0.2016 | 0.033 | 3 |
Mn4O7F (mp-850518) | 0.2086 | 0.066 | 3 |
Mn8O13F3 (mp-781602) | 0.1882 | 0.074 | 3 |
Mn8O13F3 (mp-781601) | 0.2085 | 0.075 | 3 |
LiCu2F6 (mp-863372) | 0.2057 | 0.021 | 3 |
LiV2OF5 (mp-765048) | 0.1477 | 0.058 | 4 |
LiV2OF5 (mp-767433) | 0.0936 | 0.055 | 4 |
LiFe2OF5 (mp-850961) | 0.0908 | 0.071 | 4 |
LiFe7(O3F5)2 (mp-777195) | 0.1752 | 0.108 | 4 |
LiV2OF5 (mp-765918) | 0.1788 | 0.058 | 4 |
TiO2 (mp-775938) | 0.3202 | 0.039 | 2 |
CoO2 (mp-769849) | 0.3064 | 0.068 | 2 |
CaCl2 (mp-571642) | 0.3218 | 0.001 | 2 |
SiO2 (mp-10948) | 0.3012 | 0.254 | 2 |
SiO2 (mp-32667) | 0.2723 | 0.241 | 2 |
SrLaMnRuO6 (mp-39239) | 0.7045 | 0.094 | 5 |
LaZnCrWO6 (mvc-9890) | 0.7318 | 0.166 | 5 |
SrLaMnRuO6 (mp-690590) | 0.7162 | 0.094 | 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-5.3959 eV |
Corrected Energy-164.1955 eV
-164.1955 eV = -145.6906 eV (uncorrected energy) - 16.3980 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)