Final Magnetic Moment17.303 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-1.912 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.062 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. |
Density4.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCoO2 + Li2TeO4 + Co3TeO6 + Cr2TeO6 + Cr2CoO4 |
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 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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 230.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 122.4 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 99.8 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 115.2 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 117.1 |
C (mp-66) | <1 0 0> | <1 0 1> | 253.0 |
C (mp-66) | <1 1 0> | <0 0 1> | 183.7 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 230.1 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 244.9 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 57.5 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 299.4 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 99.8 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 168.7 |
Mg (mp-153) | <1 1 0> | <0 1 1> | 117.1 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 183.7 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 244.9 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 172.6 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 244.9 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 230.1 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 244.9 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 57.5 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 172.6 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 172.6 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 244.9 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 287.7 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 287.7 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 1> | 261.3 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 1> | 117.1 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 0> | 287.7 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 183.7 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 230.1 |
Au (mp-81) | <1 0 0> | <1 0 0> | 172.6 |
Au (mp-81) | <1 1 0> | <0 0 1> | 122.4 |
Au (mp-81) | <1 1 1> | <0 0 1> | 61.2 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 299.4 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 287.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 244.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 287.7 |
C (mp-48) | <0 0 1> | <0 0 1> | 306.1 |
C (mp-48) | <1 1 0> | <1 0 0> | 230.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 244.9 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 168.7 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 117.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 199.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 306.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 287.7 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 199.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 172.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 122.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 61.2 |
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 |
---|---|---|---|
Co7(SbO6)2 (mp-705595) | 0.2220 | 0.000 | 3 |
Ca(AgO2)2 (mvc-4859) | 0.2308 | 0.228 | 3 |
Zn7(SbO6)2 (mp-675797) | 0.2096 | 0.009 | 3 |
Al2NiO4 (mp-706879) | 0.2191 | 0.166 | 3 |
Ca(FeO2)2 (mvc-6872) | 0.2175 | 0.114 | 3 |
Li5Fe7O3F13 (mp-764872) | 0.1895 | 0.061 | 4 |
Li2Ni3TeO8 (mp-772379) | 0.2076 | 0.012 | 4 |
Li5Fe7O3F13 (mp-851009) | 0.2254 | 0.077 | 4 |
Li4Ni3Sn5O16 (mp-770127) | 0.1980 | 0.033 | 4 |
Li5Co7O3F13 (mp-765730) | 0.2017 | 0.109 | 4 |
Fe3O4 (mp-715491) | 0.3199 | 0.017 | 2 |
Fe3O4 (mp-542433) | 0.3235 | 0.075 | 2 |
Fe3O4 (mp-650112) | 0.2808 | 0.060 | 2 |
Fe3O4 (mp-715558) | 0.3465 | 0.785 | 2 |
Fe3O4 (mp-715811) | 0.3463 | 0.037 | 2 |
Li4Co3Ni3(TeO8)2 (mp-762071) | 0.1605 | 0.049 | 5 |
Li4Mn3Ni3(TeO8)2 (mp-770951) | 0.1242 | 0.002 | 5 |
Li4Cr3Ni3(TeO8)2 (mp-761407) | 0.1389 | 0.179 | 5 |
Li4Mn3Fe3(SbO8)2 (mp-775013) | 0.1611 | 0.005 | 5 |
Li4Cr3Co3(WO8)2 (mp-849422) | 0.1368 | 0.062 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.6451 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6287 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6406 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.6462 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6419 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv Co Te O |
Final Energy/Atom-6.2145 eV |
Corrected Energy-196.9024 eV
-196.9024 eV = -174.0048 eV (uncorrected energy) - 11.6610 eV (MP Advanced Correction) - 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)