Final Magnetic Moment0.931 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-1.691 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.056 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. |
Density5.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2CoO3 + Li(CoO2)2 + Li2CoNi3O8 + SnO2 + NiO |
Band Gap0.862 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> | 230.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 123.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 288.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 185.1 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 115.0 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 117.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 261.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 246.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 288.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 246.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 198.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 308.5 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 198.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 173.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 123.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 61.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 288.5 |
BN (mp-984) | <1 0 1> | <1 1 1> | 261.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 185.1 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 298.3 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 298.3 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 254.4 |
C (mp-66) | <1 0 0> | <1 0 1> | 254.4 |
C (mp-66) | <1 1 0> | <0 0 1> | 185.1 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 0> | 115.0 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 298.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 246.8 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 298.3 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 99.4 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 169.6 |
Mg (mp-153) | <1 1 0> | <0 1 1> | 117.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 230.8 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 288.5 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 185.1 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 246.8 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 229.9 |
SiC (mp-7631) | <1 0 1> | <0 1 1> | 234.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 185.1 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 0> | 298.3 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 254.4 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 173.1 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 246.8 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 123.4 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 185.1 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 173.1 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 61.7 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 173.1 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 234.1 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 308.5 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 288.5 |
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 |
---|---|---|---|
Ca(WO2)2 (mvc-6346) | 0.2252 | 0.665 | 3 |
Ca(MoO2)2 (mvc-6227) | 0.2088 | 0.228 | 3 |
Ca(AgO2)2 (mvc-4859) | 0.2334 | 0.228 | 3 |
LiFe5O8 (mp-706252) | 0.2431 | 0.645 | 3 |
Ca(FeO2)2 (mvc-6872) | 0.2415 | 0.114 | 3 |
Li4Ni5Sb3O16 (mp-762510) | 0.2079 | 0.055 | 4 |
Li4Fe5Sb3O16 (mp-770140) | 0.2019 | 0.040 | 4 |
Li4Fe5Sn3O16 (mp-769745) | 0.1939 | 0.074 | 4 |
Li4Co3Sn5O16 (mp-772511) | 0.1745 | 0.026 | 4 |
Li4Mn5Sn3O16 (mp-771907) | 0.1531 | 0.057 | 4 |
Cr3N4 (mp-1014358) | 0.4082 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.3745 | 0.060 | 2 |
Fe3O4 (mp-715558) | 0.4108 | 0.785 | 2 |
Fe3O4 (mp-716052) | 0.4086 | 0.781 | 2 |
Fe3O4 (mp-715811) | 0.4116 | 0.037 | 2 |
Li4Fe2Co3Sn3O16 (mp-775717) | 0.1565 | 0.064 | 5 |
Li4Cr2Co3Sn3O16 (mp-775702) | 0.1728 | 0.073 | 5 |
Li4Cr3Ni2Sn3O16 (mp-775694) | 0.1707 | 0.081 | 5 |
Li4Mn3Co2Sn3O16 (mp-775606) | 0.1613 | 0.073 | 5 |
Li4Mn3Ni2Sn3O16 (mp-775346) | 0.1670 | 0.070 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.7119 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6960 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7052 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7122 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7102 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Co Ni_pv Sn_d O |
Final Energy/Atom-5.6384 eV |
Corrected Energy-179.0609 eV
-179.0609 eV = -157.8742 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 9.9500 eV (MP Advanced 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)