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-2.212 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.080 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. |
Density4.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe2O3 + Li3FeF6 + FeF3 |
Band Gap1.795 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 -1 -1> | 171.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 209.5 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 253.7 |
GaAs (mp-2534) | <1 0 0> | <0 1 -1> | 132.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 244.5 |
BaF2 (mp-1029) | <1 1 1> | <1 1 0> | 275.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 244.5 |
GaN (mp-804) | <1 0 0> | <0 1 -1> | 220.3 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 134.6 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 88.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 181.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 -1> | 220.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 276.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 269.1 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 165.2 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 289.9 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 275.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 253.7 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 109.0 |
AlN (mp-661) | <1 0 1> | <0 1 -1> | 88.1 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 224.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 209.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 -1 0> | 90.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 217.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 314.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 217.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 281.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 330.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 221.1 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 110.1 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 269.1 |
InAs (mp-20305) | <1 1 1> | <1 1 -1> | 340.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 -1> | 170.1 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 165.2 |
ZnSe (mp-1190) | <1 0 0> | <0 1 -1> | 132.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 244.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 -1> | 132.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 163.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 314.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 253.7 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 134.6 |
YVO4 (mp-19133) | <1 0 0> | <1 1 -1> | 283.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 244.5 |
BN (mp-984) | <1 0 0> | <0 1 -1> | 176.2 |
BN (mp-984) | <1 0 1> | <1 1 0> | 165.2 |
BN (mp-984) | <1 1 0> | <1 1 -1> | 170.1 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 134.6 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 -1> | 226.8 |
Al (mp-134) | <1 1 0> | <0 1 1> | 163.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 253.7 |
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 |
---|---|---|---|
Zr7(NO2)4 (mp-35527) | 0.4225 | 0.032 | 3 |
Zr3Sc4O12 (mp-532444) | 0.3977 | 0.019 | 3 |
Sc4Ti3O12 (mp-675128) | 0.4310 | 0.037 | 3 |
Sc11Nb3O24 (mp-530728) | 0.3614 | 0.018 | 3 |
Hf3Sc4O12 (mp-531956) | 0.4049 | 0.016 | 3 |
Li4Co3OF11 (mp-849532) | 0.5328 | 0.050 | 4 |
Li3Fe4(OF3)3 (mp-780008) | 0.5001 | 0.085 | 4 |
LiV6O7F5 (mp-765863) | 0.2580 | 0.057 | 4 |
Li4Fe3OF11 (mp-780836) | 0.3510 | 0.051 | 4 |
Li3V4O5F7 (mp-765451) | 0.5247 | 0.085 | 4 |
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-6.0619 eV |
Corrected Energy-136.4905 eV
-136.4905 eV = -115.1765 eV (uncorrected energy) - 16.3980 eV (MP Advanced Correction) - 4.9160 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)