Final Magnetic Moment4.003 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-2.664 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.413 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. |
Density3.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeO + LiF + FeF2 |
Band Gap3.040 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 [2] |
Hall-P 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 1> | <0 0 1> | 234.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 320.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 301.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 167.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 234.7 |
BaF2 (mp-1029) | <1 0 0> | <1 -1 1> | 77.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 268.2 |
GaN (mp-804) | <1 0 0> | <1 -1 1> | 231.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 100.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 320.9 |
SiO2 (mp-6930) | <1 1 1> | <0 1 -1> | 267.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 301.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 33.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 301.7 |
CeO2 (mp-20194) | <1 0 0> | <1 -1 1> | 154.5 |
GaAs (mp-2534) | <1 0 0> | <1 -1 1> | 309.0 |
InAs (mp-20305) | <1 0 0> | <1 -1 1> | 77.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 234.7 |
GaN (mp-804) | <1 0 1> | <0 1 -1> | 133.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 167.6 |
GaN (mp-804) | <1 1 1> | <1 -1 1> | 154.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 335.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 134.1 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 256.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 201.1 |
KCl (mp-23193) | <1 1 0> | <1 -1 1> | 231.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 167.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 -1 1> | 309.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 268.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 67.0 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 310.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 234.7 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 134.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 33.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 167.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 234.7 |
Ag (mp-124) | <1 0 0> | <1 -1 1> | 154.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 320.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 234.7 |
BN (mp-984) | <1 0 0> | <0 1 0> | 320.9 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 301.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 232.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 134.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 234.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 335.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 310.4 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 234.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 -1 1> | 309.0 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 1> | 232.8 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 155.2 |
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 |
---|---|---|---|
Al5(NiO4)3 (mvc-11911) | 0.2621 | 0.094 | 3 |
Al5(FeO4)3 (mvc-14250) | 0.2507 | 0.341 | 3 |
Ga11NO15 (mp-676333) | 0.2503 | 0.043 | 3 |
Al10ZnO16 (mp-760795) | 0.2964 | 0.021 | 3 |
Al11NO15 (mp-675682) | 0.2724 | 0.042 | 3 |
Li4Fe7(OF7)2 (mp-764476) | 0.2691 | 0.093 | 4 |
Li4Co7O3F13 (mp-764264) | 0.2913 | 0.113 | 4 |
Li4Ni7(OF7)2 (mp-859156) | 0.1792 | 0.062 | 4 |
Li4Co7(OF7)2 (mp-765667) | 0.2004 | 0.104 | 4 |
Li4Mn7(OF7)2 (mp-763819) | 0.1971 | 0.079 | 4 |
Al2O3 (mp-759943) | 0.2874 | 0.035 | 2 |
Fe43O64 (mp-705779) | 0.3001 | 0.120 | 2 |
Al2O3 (mp-32570) | 0.2829 | 0.032 | 2 |
Fe2O3 (mp-705773) | 0.3078 | 0.225 | 2 |
Fe23O32 (mp-776135) | 0.3201 | 0.110 | 2 |
Li4Nb3Fe3(SbO8)2 (mp-868012) | 0.4801 | 0.066 | 5 |
Li4Cr3Cu2Sb3O16 (mp-775356) | 0.5274 | 0.099 | 5 |
Li4Mn3Cu2Sb3O16 (mp-775072) | 0.5266 | 0.242 | 5 |
Li4Mn3Nb3(SbO8)2 (mp-773620) | 0.5486 | 0.087 | 5 |
Li4Fe3Cu2Sb3O16 (mp-765704) | 0.4860 | 6.532 | 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-5.1455 eV |
Corrected Energy-162.5632 eV
Uncorrected energy = -138.9292 eV
Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 eV
Composition-based energy adjustment (-0.462 eV/atom x 14.0 atoms) = -6.4680 eV
Composition-based energy adjustment (-2.256 eV/atom x 7.0 atoms) = -15.7920 eV
Corrected energy = -162.5632 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)