Final Magnetic Moment95.097 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-1.871 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.067 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. |
Density4.66 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 Gap1.293 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 [1] |
HallP 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> | <0 0 1> | 219.4 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 125.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 219.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 219.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 219.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 282.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 219.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 219.4 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 250.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 282.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 282.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 219.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 188.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 219.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 282.1 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 250.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 156.7 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 219.4 |
TiO2 (mp-2657) | <1 1 0> | <1 0 -1> | 118.5 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 344.8 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 219.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 282.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 282.1 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 94.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 156.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 125.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 31.3 |
C (mp-66) | <1 0 0> | <0 0 1> | 156.7 |
C (mp-66) | <1 1 0> | <0 0 1> | 219.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 282.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 125.4 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 219.4 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 219.4 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 250.8 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 282.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 282.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 344.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 219.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 94.0 |
PbS (mp-21276) | <1 0 0> | <0 1 1> | 250.2 |
PbS (mp-21276) | <1 1 0> | <0 1 1> | 250.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 282.1 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 219.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 219.4 |
InP (mp-20351) | <1 0 0> | <0 1 1> | 250.2 |
InP (mp-20351) | <1 1 0> | <0 1 1> | 250.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 250.8 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 250.8 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 250.8 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 282.1 |
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 |
---|---|---|---|
MgV2O4 (mvc-5074) | 0.0898 | 0.057 | 3 |
Mg(GaO2)2 (mp-35712) | 0.0925 | 0.018 | 3 |
Mg(GaO2)2 (mp-530121) | 0.0930 | 0.020 | 3 |
Mg(GaO2)2 (mp-530303) | 0.0817 | 0.023 | 3 |
Mg(FeO2)2 (mp-33325) | 0.0856 | 0.058 | 3 |
LiZn2Fe9O16 (mp-773576) | 0.0767 | 0.077 | 4 |
LiZn6Fe17O32 (mp-771348) | 0.1032 | 0.091 | 4 |
LiZn4Fe13O24 (mp-769606) | 0.0919 | 0.084 | 4 |
LiZn2Fe9O16 (mp-771993) | 0.0823 | 0.069 | 4 |
LiZnFe7O12 (mp-771267) | 0.0531 | 0.068 | 4 |
Fe3O4 (mp-715491) | 0.1926 | 0.017 | 2 |
Fe3O4 (mp-542433) | 0.1822 | 0.075 | 2 |
Fe3O4 (mp-650112) | 0.1891 | 0.060 | 2 |
Fe3O4 (mp-715558) | 0.1800 | 0.785 | 2 |
Fe3O4 (mp-715811) | 0.1882 | 0.037 | 2 |
Li4Ti3Cr3(SnO8)2 (mp-776780) | 0.2138 | 0.138 | 5 |
Li4Mn3Fe3(NiO8)2 (mp-769561) | 0.2339 | 0.065 | 5 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.2270 | 0.014 | 5 |
Li4Ti3Cr3(WO8)2 (mp-773537) | 0.2126 | 0.046 | 5 |
Li4Cr3Fe3(TeO8)2 (mp-773518) | 0.2044 | 1.173 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.7445 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7329 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7376 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7392 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7432 | 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-6.3912 eV |
Corrected Energy-432.3074 eV
-432.3074 eV = -357.9071 eV (uncorrected energy) - 51.9270 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)