Final Magnetic Moment1.000 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-1.681 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.110 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. |
Density5.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiSbO3 + CuO |
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 MauguinP4322 [95] |
HallP 4cw 2c |
Point Group422 |
Crystal Systemtetragonal |
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) | <0 0 1> | <0 0 1> | 341.2 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 322.0 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 294.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 37.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 189.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 189.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 260.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 312.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 220.8 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 147.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 341.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 37.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 151.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 208.2 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 257.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 260.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 151.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 208.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 156.2 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 322.0 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 189.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 151.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 303.3 |
BN (mp-984) | <1 1 0> | <1 0 0> | 260.3 |
BN (mp-984) | <1 1 1> | <1 0 0> | 260.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 156.2 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 257.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 193.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 303.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 151.6 |
Al (mp-134) | <1 1 0> | <1 0 0> | 208.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 151.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 165.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 151.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 220.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 303.3 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 208.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 265.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 303.3 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 165.6 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 303.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 265.4 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 189.6 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 189.6 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 294.5 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 1> | 193.2 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 0> | 73.6 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 104.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 151.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 322.0 |
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 |
---|---|---|---|
Li(FeO2)2 (mp-771507) | 0.2314 | 0.057 | 3 |
NaV5O8 (mp-775626) | 0.2612 | 0.058 | 3 |
Li(CoO2)2 (mp-774239) | 0.2702 | 0.130 | 3 |
TiMn2O4 (mp-554528) | 0.2723 | 0.000 | 3 |
Li5Co7O16 (mp-771191) | 0.2629 | 0.136 | 3 |
LiVFeO4 (mp-775811) | 0.2148 | 0.327 | 4 |
LiCrFeO4 (mp-775048) | 0.2246 | 0.904 | 4 |
LiFeCoO4 (mp-761785) | 0.1999 | 0.435 | 4 |
LiCoSbO4 (mp-761741) | 0.2138 | 0.015 | 4 |
LiMnFeO4 (mp-771755) | 0.2157 | 0.284 | 4 |
Fe3O4 (mp-715491) | 0.4112 | 0.017 | 2 |
Mn3N4 (mp-1080204) | 0.3900 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.3950 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.4053 | 0.060 | 2 |
Fe3O4 (mp-31770) | 0.4134 | 0.017 | 2 |
Li4Nb2V3Fe3O16 (mp-762676) | 0.2858 | 0.016 | 5 |
Li4Ti2Mn3Fe3O16 (mp-770495) | 0.2947 | 0.039 | 5 |
Li4V3Ni3(WO8)2 (mp-777059) | 0.2955 | 0.032 | 5 |
Li4V3Co3(WO8)2 (mp-763152) | 0.2942 | 0.263 | 5 |
Li4Nb2Fe3Co3O16 (mp-763084) | 0.2961 | 0.096 | 5 |
Li3MnFeCo(PO4)3 (mp-764804) | 0.7096 | 0.043 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6983 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7038 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7058 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7052 | 0.466 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv Sb O |
Final Energy/Atom-5.5549 eV |
Corrected Energy-166.7732 eV
-166.7732 eV = -155.5366 eV (uncorrected energy) - 11.2366 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)