Final Magnetic Moment55.069 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-2.242 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.429 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. |
Density4.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe2O3 + Cr2O3 + Li4CrFe3O8 |
Band Gap1.417 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] |
---|---|---|---|
LiF (mp-1138) | <1 0 0> | <0 0 1> | 248.6 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 164.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 310.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 87.9 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 310.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 186.5 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 310.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 248.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 186.5 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 310.8 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 215.4 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 124.3 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 107.7 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 124.3 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 62.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 124.3 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 310.8 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 1 0> | 152.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 248.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 248.6 |
C (mp-66) | <1 0 0> | <0 0 1> | 310.8 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 248.6 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 248.6 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 0> | 152.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 248.6 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 107.7 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 152.2 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 107.7 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 152.2 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 186.5 |
Te2Mo (mp-602) | <1 1 1> | <1 1 1> | 186.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 310.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 124.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 62.2 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 310.8 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 186.5 |
SiC (mp-11714) | <1 1 0> | <0 1 1> | 164.4 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 1> | 107.7 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 248.6 |
Au (mp-81) | <1 0 0> | <0 0 1> | 310.8 |
Au (mp-81) | <1 1 0> | <0 0 1> | 124.3 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 124.3 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 124.3 |
Au (mp-81) | <1 1 1> | <0 0 1> | 62.2 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 1> | 164.4 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 248.6 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <0 1 0> | 152.2 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 62.2 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 62.2 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 87.9 |
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 |
---|---|---|---|
Mn11In25O48 (mp-762159) | 0.0922 | 0.001 | 3 |
LiFe5O8 (mp-773317) | 0.0933 | 0.147 | 3 |
MgV2O4 (mvc-9996) | 0.0940 | 0.026 | 3 |
Fe5CuO8 (mp-33300) | 0.0694 | 0.090 | 3 |
Fe5CuO8 (mp-705571) | 0.0673 | 0.090 | 3 |
Cr4FeCuS8 (mp-6685) | 0.1197 | 0.000 | 4 |
LiZn(Fe5O8)2 (mp-773267) | 0.1263 | 0.082 | 4 |
Li2CrFe3O8 (mp-775460) | 0.1521 | 1.234 | 4 |
LiMn2Fe3O8 (mp-770029) | 0.1460 | 0.071 | 4 |
LiCr3(FeO4)2 (mp-771630) | 0.0402 | 0.439 | 4 |
Hf3N4 (mp-755988) | 0.1825 | 0.016 | 2 |
In3S4 (mp-556597) | 0.1654 | 0.042 | 2 |
Ni3S4 (mp-1050) | 0.1266 | 0.000 | 2 |
Sn3N4 (mp-16031) | 0.1675 | 0.000 | 2 |
Ge3N4 (mp-476) | 0.1766 | 0.109 | 2 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.2710 | 0.014 | 5 |
Li4Ti3Cr3(WO8)2 (mp-773537) | 0.3112 | 0.054 | 5 |
Li4Cr3Fe3(TeO8)2 (mp-773518) | 0.3127 | 0.054 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.2662 | 0.069 | 5 |
Li4Cr3Fe3(SbO8)2 (mp-771925) | 0.3112 | 6.495 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7205 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7227 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.7252 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7208 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7248 | 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 O |
Final Energy/Atom-7.3063 eV |
Corrected Energy-354.6229 eV
Uncorrected energy = -306.8649 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-1.999 eV/atom x 10.0 atoms) = -19.9900 eV
Composition-based energy adjustment (-2.256 eV/atom x 5.0 atoms) = -11.2800 eV
Corrected energy = -354.6229 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)