Final Magnetic Moment16.000 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-2.179 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.065 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. |
Density4.83 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi24Mn11CrO36 + LiCrSnO4 + LiMnCrO4 + MnCr2O4 + SnO2 |
Band Gap0.045 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 101.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 237.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 322.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 118.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 322.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 101.4 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 264.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 322.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 202.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 193.6 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 264.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 202.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 258.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 202.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 322.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 322.6 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 177.9 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 193.6 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 202.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 88.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 322.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 322.6 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 193.6 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 193.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 193.6 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 129.0 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 64.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 258.1 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 258.1 |
C (mp-66) | <1 1 0> | <0 0 1> | 322.6 |
BN (mp-984) | <0 0 1> | <1 0 0> | 296.5 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 202.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 193.6 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 264.8 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 258.1 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 258.1 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 202.9 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 202.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 237.2 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 258.1 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 258.1 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 264.8 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 322.6 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 296.5 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 129.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 264.8 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 258.1 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 177.9 |
Au (mp-81) | <1 0 0> | <0 0 1> | 258.1 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 101.4 |
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(CoO2)2 (mp-771481) | 0.2376 | 0.136 | 3 |
Li(FeO2)2 (mp-771571) | 0.1873 | 0.665 | 3 |
LiCr2O4 (mp-771523) | 0.2020 | 0.088 | 3 |
Ca(MoO2)2 (mvc-6227) | 0.2327 | 0.228 | 3 |
LiTi2O4 (mp-776170) | 0.2298 | 0.042 | 3 |
Li4Ni5Sb3O16 (mp-762510) | 0.1607 | 0.055 | 4 |
Li4Cr3Co5O16 (mp-770878) | 0.1609 | 0.095 | 4 |
Li2V3FeO8 (mp-775524) | 0.1588 | 0.238 | 4 |
Li4Mn5Cr3O16 (mp-772402) | 0.1539 | 0.054 | 4 |
Li4Mn5Ni3O16 (mp-769859) | 0.1511 | 0.060 | 4 |
Fe3O4 (mp-715491) | 0.4071 | 0.017 | 2 |
Mn3N4 (mp-1080204) | 0.3517 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.3330 | 0.226 | 2 |
Fe3O4 (mp-650112) | 0.3923 | 0.060 | 2 |
Fe3O4 (mp-716052) | 0.4158 | 0.781 | 2 |
Li4Cr3Co2Sn3O16 (mp-775520) | 0.1096 | 0.244 | 5 |
Li4Mn3Co2Ni3O16 (mp-868013) | 0.1422 | 0.078 | 5 |
Li4Ti2Cr3Fe3O16 (mp-770520) | 0.1402 | 0.135 | 5 |
Li4Mn3V2Cr3O16 (mp-770036) | 0.1334 | 0.060 | 5 |
Li4Ti3Mn2Cr3O16 (mp-778223) | 0.1311 | 0.055 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6400 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6456 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.6508 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6503 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6481 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Cr_pv Sn_d O |
Final Energy/Atom-6.6586 eV |
Corrected Energy-206.7669 eV
Uncorrected energy = -186.4419 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.668 eV/atom x 2.0 atoms) = -3.3360 eV
Composition-based energy adjustment (-1.999 eV/atom x 3.0 atoms) = -5.9970 eV
Corrected energy = -206.7669 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)