Final Magnetic Moment85.045 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-1.815 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.091 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. |
Density4.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFeO2 + Zn(FeO2)2 + Fe2O3 |
Band Gap1.351 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
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] |
---|---|---|---|
GaN (mp-804) | <1 0 0> | <1 0 -1> | 252.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 253.6 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 126.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 190.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 241.3 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 252.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 317.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 317.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 317.0 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 120.6 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 317.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 317.0 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 190.2 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 190.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 317.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 126.8 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 317.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 317.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 190.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 190.2 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 126.8 |
MgO (mp-1265) | <1 1 0> | <1 0 -1> | 126.3 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 63.4 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 190.2 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 145.6 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 317.0 |
Mg (mp-153) | <1 0 0> | <1 0 -1> | 252.6 |
SiC (mp-11714) | <1 0 0> | <1 0 -1> | 126.3 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 1> | 145.6 |
Au (mp-81) | <1 0 0> | <0 0 1> | 317.0 |
Au (mp-81) | <1 1 1> | <1 0 0> | 120.6 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 317.0 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 145.6 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 190.2 |
PbS (mp-21276) | <1 1 0> | <1 0 -1> | 252.6 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 253.6 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 317.0 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 190.2 |
InP (mp-20351) | <1 0 0> | <1 0 -1> | 252.6 |
InP (mp-20351) | <1 1 0> | <1 0 -1> | 252.6 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 317.0 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 317.0 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 190.2 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 190.2 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 317.0 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 63.4 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 317.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 241.3 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 -1> | 252.6 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 317.0 |
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 |
---|---|---|---|
Ga2NiO4 (mp-698638) | 0.0815 | 0.011 | 3 |
Mg(GaO2)2 (mp-35712) | 0.0866 | 0.018 | 3 |
Mg(GaO2)2 (mp-530303) | 0.0937 | 0.023 | 3 |
Mg(FeO2)2 (mp-34493) | 0.0831 | 0.066 | 3 |
Mg(FeO2)2 (mp-705579) | 0.0885 | 0.216 | 3 |
LiZn2Fe9O16 (mp-773576) | 0.1082 | 0.077 | 4 |
LiZn4Fe13O24 (mp-769606) | 0.0585 | 0.084 | 4 |
Li3Mg2Fe19O32 (mp-771996) | 0.1031 | 0.070 | 4 |
LiZn2Fe9O16 (mp-771993) | 0.0819 | 0.069 | 4 |
Li3Zn2Fe19O32 (mp-771170) | 0.1032 | 0.067 | 4 |
Fe3O4 (mp-542433) | 0.1383 | 0.075 | 2 |
Fe3O4 (mp-650112) | 0.1521 | 0.060 | 2 |
Fe3O4 (mp-31770) | 0.1465 | 0.017 | 2 |
Fe3O4 (mp-715558) | 0.1390 | 0.785 | 2 |
Fe3O4 (mp-715811) | 0.1476 | 0.037 | 2 |
Li4Ti3Cr3(SnO8)2 (mp-776780) | 0.2430 | 0.138 | 5 |
Li4Mn3Fe3(NiO8)2 (mp-769561) | 0.2636 | 0.065 | 5 |
Li4Ti3Cr3(WO8)2 (mp-773537) | 0.2434 | 0.046 | 5 |
Li4Cr3Fe3(TeO8)2 (mp-773518) | 0.2512 | 1.173 | 5 |
Li4Nb3V3(SnO8)2 (mp-767976) | 0.2570 | 0.129 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.7435 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7310 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7374 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7393 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7429 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Zn Fe_pv O |
Final Energy/Atom-6.1520 eV |
Corrected Energy-413.4473 eV
-413.4473 eV = -344.5131 eV (uncorrected energy) - 46.4610 eV (MP Advanced Correction) - 22.4733 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)