Final Magnetic Moment36.000 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-2.410 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.076 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. |
Density4.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeO + FeF2 + LiF |
Band Gap1.945 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) | <1 0 0> | <1 -1 1> | 218.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 302.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 186.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 302.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 234.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 167.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 227.1 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 305.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 302.0 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 261.2 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 195.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 -1> | 163.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 167.8 |
BN (mp-984) | <1 0 1> | <1 0 1> | 195.9 |
BN (mp-984) | <1 1 1> | <0 1 -1> | 295.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 305.5 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 254.4 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 130.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 234.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 268.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 183.3 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 302.0 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 311.1 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 305.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 326.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 311.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 254.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 201.4 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 227.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 234.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 151.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 -1> | 221.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 311.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 302.0 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 227.1 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 195.6 |
InAs (mp-20305) | <1 1 0> | <1 1 -1> | 163.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 227.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 302.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 65.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 248.9 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 -1> | 221.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 325.9 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 1> | 326.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 234.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 227.1 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 227.1 |
CdS (mp-672) | <1 0 1> | <0 1 -1> | 295.5 |
TeO2 (mp-2125) | <0 1 1> | <1 -1 1> | 218.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 335.6 |
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 |
---|---|---|---|
Co8As3O16 (mp-699375) | 0.4444 | 0.044 | 3 |
Ni17(As3O16)2 (mp-764249) | 0.4467 | 0.005 | 3 |
Ni17(As3O16)2 (mp-705872) | 0.4463 | 0.000 | 3 |
Mg17(As3O16)2 (mp-757303) | 0.4378 | 0.000 | 3 |
Mg17(As3O16)2 (mp-531778) | 0.4223 | 0.025 | 3 |
Li3Mn8(OF3)4 (mp-763504) | 0.3289 | 0.072 | 4 |
Li3Fe8O3F13 (mp-764637) | 0.3331 | 0.071 | 4 |
Li3Ni8(OF3)4 (mp-765304) | 0.3800 | 0.076 | 4 |
Co8Te(AsO8)2 (mp-699598) | 0.4724 | 0.023 | 4 |
LiVOF2 (mp-765260) | 0.5341 | 0.072 | 4 |
Mn2O3 (mp-771717) | 0.7048 | 0.088 | 2 |
Al2O3 (mp-752826) | 0.6552 | 0.079 | 2 |
Al2O3 (mp-685036) | 0.6394 | 0.111 | 2 |
Y4Si2Ni13(SbO14)2 (mvc-9535) | 0.7433 | 0.156 | 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-5.7749 eV |
Corrected Energy-189.8061 eV
-189.8061 eV = -161.6976 eV (uncorrected energy) - 24.5970 eV (MP Advanced Correction) - 3.5114 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)