Final Magnetic Moment22.993 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-1.863 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom6.482 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. |
Density5.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoO2 + FeSbO4 + Co(SbO3)2 + Li3Fe2SbO6 |
Band Gap0.551 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> | 282.4 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 249.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 166.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 239.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 299.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 338.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 179.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 225.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 239.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 56.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 166.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 239.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 239.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 282.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 169.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 119.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 60.0 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 282.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 169.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 119.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 60.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 119.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 179.9 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 299.8 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 249.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 239.9 |
Al (mp-134) | <1 1 0> | <1 0 0> | 282.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 225.9 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 166.5 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 282.4 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 239.9 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 225.9 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 299.8 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 249.7 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 119.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 179.9 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 179.9 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 60.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 83.2 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 338.9 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 338.9 |
C (mp-66) | <1 1 0> | <0 0 1> | 179.9 |
C (mp-66) | <1 1 1> | <0 0 1> | 179.9 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 225.9 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 239.9 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 56.5 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 239.9 |
Mg (mp-153) | <1 1 0> | <1 1 1> | 256.7 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 338.9 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 179.9 |
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) | 0.1512 | 0.665 | 3 |
Co7(SbO6)2 (mp-705595) | 0.1987 | 0.000 | 3 |
LiTi2O4 (mp-776170) | 0.1827 | 0.042 | 3 |
Mn2NiO4 (mp-690543) | 0.2150 | 0.041 | 3 |
Co2SnO4 (mp-706412) | 0.2083 | 0.053 | 3 |
Li2Cr3WO8 (mp-775271) | 0.1270 | 0.056 | 4 |
Li2V3WO8 (mp-775204) | 0.1182 | 0.064 | 4 |
Li4Ti3V5O16 (mp-777694) | 0.1273 | 0.073 | 4 |
Li2V3SbO8 (mp-774145) | 0.1339 | 0.010 | 4 |
Li4Cr3Fe5O16 (mp-772464) | 0.1359 | 0.899 | 4 |
Fe3O4 (mp-715491) | 0.3030 | 0.017 | 2 |
Fe3O4 (mp-542433) | 0.2981 | 0.075 | 2 |
Cr3N4 (mp-1014358) | 0.3005 | 0.226 | 2 |
Fe3O4 (mp-650112) | 0.2745 | 0.060 | 2 |
Fe3O4 (mp-715558) | 0.3167 | 0.785 | 2 |
Li4V3Cr3(SbO8)2 (mp-777249) | 0.0869 | 0.037 | 5 |
Li2Cr2FeSbO8 (mp-861530) | 0.0993 | 4.856 | 5 |
Li4Cr3Co3(SbO8)2 (mp-762055) | 0.0677 | 0.084 | 5 |
Li4Cr3Cu3(SbO8)2 (mp-783908) | 0.0967 | 0.035 | 5 |
Li4Cr3Fe3(SbO8)2 (mp-771925) | 0.1003 | 6.495 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.6820 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6715 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6770 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6785 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6803 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eVCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Co Sb O |
Final Energy/Atom-6.0321 eV |
Corrected Energy-191.5714 eV
Uncorrected energy = -168.8974 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-2.256 eV/atom x 3.0 atoms) = -6.7680 eV
Composition-based energy adjustment (-1.638 eV/atom x 3.0 atoms) = -4.9140 eV
Corrected energy = -191.5714 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)