Final Magnetic Moment35.006 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-1.890 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.107 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. |
Density4.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFeO2 + Fe2O3 |
Band Gap1.051 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 [5] |
HallC 2y |
Point Group2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 343.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 245.3 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 269.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 138.2 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 343.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 343.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 322.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 230.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 138.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 245.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 322.5 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 134.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 343.4 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 343.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 196.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 138.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 343.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 322.5 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 178.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 138.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 268.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 294.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 276.5 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 343.4 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 343.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 322.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 343.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 245.3 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 343.4 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 98.1 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 201.9 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 343.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 245.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 322.5 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 178.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 230.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 276.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 322.5 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 245.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 322.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 138.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 245.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 322.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 230.4 |
BN (mp-984) | <1 0 1> | <0 1 1> | 201.9 |
BN (mp-984) | <1 1 0> | <0 1 0> | 245.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 46.1 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 268.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 322.5 |
Al (mp-134) | <1 1 0> | <0 1 0> | 343.4 |
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 |
---|---|---|---|
Li5Fe5O12 (mp-762602) | 0.2518 | 0.694 | 3 |
Li3V7O12 (mp-762285) | 0.1841 | 0.078 | 3 |
Li8V11O22 (mp-768084) | 0.2876 | 0.043 | 3 |
Li5V5O12 (mp-762939) | 0.2613 | 0.156 | 3 |
Li3Fe2Ni5O12 (mp-997540) | 0.1716 | 0.077 | 4 |
Li3Fe5(CoO6)2 (mp-773618) | 0.1132 | 0.118 | 4 |
Li3Mn5Cr2O12 (mp-850947) | 0.1652 | 0.084 | 4 |
Li3V5Cr2O12 (mp-781743) | 0.1434 | 0.079 | 4 |
Li3Mn5(NiO6)2 (mp-762753) | 0.2028 | 0.099 | 4 |
Ni6O7 (mp-767815) | 0.2855 | 0.047 | 2 |
Ni5O6 (mp-782702) | 0.3164 | 0.041 | 2 |
V6C5 (mp-28731) | 0.2501 | 0.000 | 2 |
Nb6C5 (mp-2760) | 0.3312 | 0.000 | 2 |
Ni6Cl7 (mp-1022720) | 0.2374 | 0.167 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.4442 | 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-6.2911 eV |
Corrected Energy-165.9635 eV
-165.9635 eV = -138.4050 eV (uncorrected energy) - 19.1310 eV (MP Advanced Correction) - 8.4275 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)