Final Magnetic Moment3.107 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-1.829 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.058 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. |
Density2.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK3FeO4 + Li2FeO3 + KO2 + Li5FeO4 |
Band Gap0.000 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 329.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 141.0 |
CeO2 (mp-20194) | <1 1 0> | <0 1 -1> | 256.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 233.4 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 134.6 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 205.2 |
SiO2 (mp-6930) | <0 0 1> | <1 -1 0> | 327.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 145.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 321.0 |
KCl (mp-23193) | <1 0 0> | <1 -1 0> | 327.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 224.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 314.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 233.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 348.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 314.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 141.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 321.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 233.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 233.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 145.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 116.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 -1> | 307.8 |
CdS (mp-672) | <0 0 1> | <1 -1 1> | 232.8 |
CdS (mp-672) | <1 0 0> | <1 -1 0> | 140.3 |
CdS (mp-672) | <1 0 1> | <1 -1 0> | 233.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 350.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 145.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 116.7 |
LiF (mp-1138) | <1 1 1> | <0 1 -1> | 307.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 249.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 262.6 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 178.0 |
Te2W (mp-22693) | <1 0 0> | <1 -1 1> | 291.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 262.6 |
YVO4 (mp-19133) | <1 0 0> | <1 1 -1> | 238.1 |
YVO4 (mp-19133) | <1 1 1> | <1 0 -1> | 249.1 |
TePb (mp-19717) | <1 1 0> | <0 1 -1> | 307.8 |
Te2Mo (mp-602) | <0 0 1> | <1 -1 1> | 232.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 262.6 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 282.0 |
Te2Mo (mp-602) | <1 1 0> | <1 -1 1> | 291.0 |
Ag (mp-124) | <1 0 0> | <1 -1 1> | 291.0 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 120.7 |
Ag (mp-124) | <1 1 1> | <1 -1 0> | 327.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 291.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 188.0 |
GaSe (mp-1943) | <1 0 0> | <1 -1 -1> | 207.5 |
GaSe (mp-1943) | <1 1 1> | <1 1 0> | 237.3 |
BN (mp-984) | <0 0 1> | <0 1 1> | 222.6 |
BN (mp-984) | <1 0 0> | <0 1 -1> | 153.9 |
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 |
---|---|---|---|
Li3VF5 (mp-776691) | 0.5418 | 0.080 | 3 |
Li5BiO4 (mp-769040) | 0.5642 | 0.038 | 3 |
Cd(BiO2)2 (mp-541433) | 0.5910 | 0.007 | 3 |
Ca(CoO2)2 (mvc-7741) | 0.5798 | 0.256 | 3 |
Ca(FeO2)2 (mvc-8188) | 0.6027 | 0.160 | 3 |
Li7Mn(O2F)2 (mp-767574) | 0.5683 | 0.285 | 4 |
Li7VO5F (mp-764214) | 0.5943 | 0.081 | 4 |
Li6MnAlO6 (mp-770706) | 0.5863 | 0.121 | 4 |
KLi4NbO5 (mp-556902) | 0.4367 | 0.000 | 4 |
Li2V(OF)2 (mp-764705) | 0.5900 | 0.104 | 4 |
Pb3O4 (mp-636813) | 0.6893 | 0.038 | 2 |
Sr4N3 (mp-685023) | 0.5138 | 0.191 | 2 |
Cr3N4 (mp-1014365) | 0.6284 | 0.191 | 2 |
V5S8 (mp-690772) | 0.6717 | 0.007 | 2 |
Ti9O10 (mp-32813) | 0.6227 | 0.196 | 2 |
Li4MnV(WO6)2 (mp-761440) | 0.7170 | 0.050 | 5 |
Li4NbTe2WO12 (mp-763988) | 0.6985 | 0.075 | 5 |
Li4VTe(WO6)2 (mp-778316) | 0.6694 | 0.058 | 5 |
NaLiV(OF)2 (mp-764851) | 0.6887 | 0.078 | 5 |
Li4CrFe(WO6)2 (mp-770069) | 0.7308 | 0.460 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: K_sv Li_sv Fe_pv O |
Final Energy/Atom-5.0756 eV |
Corrected Energy-124.1523 eV
-124.1523 eV = -111.6634 eV (uncorrected energy) - 7.0229 eV (MP Anion Correction) - 5.4660 eV (MP Advanced 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)