Final Magnetic Moment18.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.138 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom6.495 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. |
Density4.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrO2 + CrSbO4 + FeSbO4 + Li3Fe2SbO6 |
Band Gap1.678 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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 230.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 123.0 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 115.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 288.1 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 117.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 199.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 288.1 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 117.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 261.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 61.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 246.1 |
BN (mp-984) | <1 0 1> | <1 1 1> | 261.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 184.6 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 253.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 246.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 307.6 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 199.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 172.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 123.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 123.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 288.1 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 298.5 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 298.5 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 298.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 246.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 307.6 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 230.4 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 229.9 |
SiC (mp-7631) | <1 0 1> | <0 1 1> | 233.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 184.6 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 0> | 298.5 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 253.3 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 123.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 184.6 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 172.8 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 61.5 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 233.9 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 307.6 |
C (mp-66) | <1 0 0> | <1 0 1> | 253.3 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 0> | 115.0 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 298.5 |
C (mp-66) | <1 1 0> | <0 0 1> | 184.6 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 99.5 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 115.0 |
Mg (mp-153) | <1 1 0> | <0 1 1> | 117.0 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 184.6 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 246.1 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 172.8 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 246.1 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 172.8 |
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-771571) | 0.1942 | 0.665 | 3 |
Fe19Co5O32 (mp-762884) | 0.2123 | 0.044 | 3 |
Co7(SbO6)2 (mp-705595) | 0.2074 | 0.000 | 3 |
LiTi2O4 (mp-776170) | 0.1668 | 0.042 | 3 |
Co2SnO4 (mp-706412) | 0.2061 | 0.053 | 3 |
Li2Cr3WO8 (mp-775271) | 0.1172 | 0.056 | 4 |
Li2V3WO8 (mp-775204) | 0.1059 | 0.064 | 4 |
Li2Cr3SbO8 (mp-772283) | 0.1008 | 0.003 | 4 |
Li2Fe3SbO8 (mp-772280) | 0.0866 | 0.000 | 4 |
Li2V3SbO8 (mp-774145) | 0.0852 | 0.010 | 4 |
Fe3O4 (mp-715491) | 0.2809 | 0.017 | 2 |
Fe3O4 (mp-542433) | 0.2765 | 0.075 | 2 |
Cr3N4 (mp-1014358) | 0.2771 | 0.226 | 2 |
Fe3O4 (mp-650112) | 0.2596 | 0.060 | 2 |
Fe3O4 (mp-715558) | 0.2893 | 0.785 | 2 |
Li4V3Cr3(SbO8)2 (mp-777249) | 0.0932 | 0.037 | 5 |
Li2Cr2FeSbO8 (mp-861530) | 0.0682 | 4.856 | 5 |
Li4Fe3Co3(SbO8)2 (mp-762171) | 0.1003 | 6.482 | 5 |
Li4V3Cr3(WO8)2 (mp-772356) | 0.0953 | 0.006 | 5 |
Li4Cr3Co3(SbO8)2 (mp-762055) | 0.1081 | 0.084 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.6653 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6554 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6606 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6608 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6645 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv Fe_pv Sb O |
Final Energy/Atom-6.5648 eV |
Corrected Energy-207.5711 eV
Uncorrected energy = -183.8141 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.999 eV/atom x 3.0 atoms) = -5.9970 eV
Composition-based energy adjustment (-2.256 eV/atom x 3.0 atoms) = -6.7680 eV
Corrected energy = -207.5711 eV
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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)