Final Magnetic Moment18.979 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-1.880 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.096 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. |
Density4.29 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiO8 + LiFeO2 + Fe2O3 |
Band Gap0.256 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 0> | 169.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 296.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 197.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 271.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 138.3 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 299.9 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 169.7 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 271.6 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 179.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 305.5 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 169.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 247.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 135.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 346.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 148.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 346.1 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 296.7 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 169.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 69.1 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 49.4 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 60.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 346.1 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 179.9 |
BN (mp-984) | <0 0 1> | <1 0 1> | 109.5 |
BN (mp-984) | <1 0 0> | <0 1 0> | 305.5 |
BN (mp-984) | <1 0 1> | <1 0 0> | 247.2 |
BN (mp-984) | <1 1 0> | <1 1 0> | 239.9 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 299.9 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 299.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 197.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 98.9 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 169.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 237.6 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 247.2 |
Al (mp-134) | <1 1 0> | <0 1 1> | 231.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 247.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 138.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 207.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 219.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 308.1 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 135.8 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 169.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 138.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 207.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 98.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 138.3 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 169.7 |
TeO2 (mp-2125) | <1 1 0> | <0 1 1> | 308.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 276.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 231.1 |
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 |
---|---|---|---|
Cu6PbO8 (mp-676499) | 0.2203 | 0.236 | 3 |
Li3Ti4O8 (mp-761891) | 0.1830 | 0.047 | 3 |
Mn(Ni3O4)2 (mp-19442) | 0.2027 | 0.000 | 3 |
Li3(CoO2)4 (mvc-16807) | 0.2286 | 0.178 | 3 |
Li3(FeO2)4 (mp-769726) | 0.2203 | 0.034 | 3 |
Li3NbV3O8 (mp-769967) | 0.1589 | 0.073 | 4 |
Li3FeNi3O8 (mp-771983) | 0.1600 | 0.038 | 4 |
Li3Fe3NiO8 (mp-767980) | 0.1114 | 0.036 | 4 |
Li3Fe3SbO8 (mp-772131) | 0.1623 | 0.164 | 4 |
Li3Fe3CuO8 (mp-771398) | 0.1651 | 0.318 | 4 |
V8C7 (mp-542730) | 0.1706 | 0.007 | 2 |
Fe7O8 (mp-32939) | 0.2288 | 0.099 | 2 |
Fe7O8 (mp-715333) | 0.1441 | 0.064 | 2 |
Fe8O9 (mp-705588) | 0.1795 | 0.050 | 2 |
Ni9O10 (mp-656884) | 0.2234 | 0.047 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.5415 | 0.882 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv O |
Final Energy/Atom-6.0556 eV |
Corrected Energy-107.3846 eV
-107.3846 eV = -90.8342 eV (uncorrected energy) - 10.9320 eV (MP Advanced Correction) - 5.6183 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)