Final Magnetic Moment9.001 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-2.065 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.067 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. |
Density4.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr2NiO4 + Li2CrO4 + NiO + LiCrO2 |
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 MauguinP2/m [10] |
Hall-P 2y |
Point Group2/m |
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 1 0> | <0 1 0> | 297.0 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 196.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 276.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 69.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 238.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 298.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 178.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 297.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 207.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 138.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 276.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 98.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 238.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 98.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 69.0 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 231.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 298.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 119.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 59.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 198.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 294.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 276.0 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 69.0 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 98.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 59.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 119.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 178.9 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 207.0 |
BN (mp-984) | <1 1 0> | <1 0 0> | 241.1 |
Al (mp-134) | <1 0 0> | <1 0 1> | 98.1 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 297.0 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 297.0 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 294.2 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 0> | 297.0 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 69.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 231.1 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 -1> | 120.7 |
TiO2 (mp-2657) | <0 0 1> | <1 0 -1> | 276.0 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 298.2 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 98.1 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 238.5 |
C (mp-66) | <1 1 1> | <0 0 1> | 178.9 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 1> | 139.3 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 -1> | 207.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 178.9 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 178.9 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 60.3 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 241.1 |
LaF3 (mp-905) | <1 0 0> | <1 0 -1> | 276.0 |
PbS (mp-21276) | <1 0 0> | <1 0 -1> | 69.0 |
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 |
---|---|---|---|
Li3Ti4O8 (mp-753131) | 0.1931 | 0.060 | 3 |
Li3(CoO2)4 (mp-763750) | 0.1787 | 0.052 | 3 |
Li3Cr4O8 (mp-771288) | 0.1840 | 0.034 | 3 |
Li3(CoO2)4 (mvc-16807) | 0.1260 | 0.106 | 3 |
Li3(FeO2)4 (mp-769726) | 0.1824 | 0.059 | 3 |
Li3VCr3O8 (mp-780821) | 0.1255 | 0.052 | 4 |
Li3Cr3CoO8 (mp-763184) | 0.1118 | 0.099 | 4 |
Li3MnCr3O8 (mp-780588) | 0.1202 | 0.059 | 4 |
Li3Cr3GaO8 (mp-771374) | 0.1064 | 0.061 | 4 |
Li3Cr3FeO8 (mp-780020) | 0.1327 | 0.572 | 4 |
Fe8O9 (mp-763787) | 0.2286 | 0.061 | 2 |
Fe9O10 (mp-763441) | 0.2195 | 0.039 | 2 |
Fe7O8 (mp-715333) | 0.1529 | 0.063 | 2 |
Fe8O9 (mp-705588) | 0.1893 | 0.049 | 2 |
Fe10O11 (mp-705555) | 0.2215 | 0.044 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.4403 | 0.882 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv Ni_pv O |
Final Energy/Atom-6.4802 eV |
Corrected Energy-444.0956 eV
-444.0956 eV = -388.8103 eV (uncorrected energy) - 32.8120 eV (MP Advanced Correction) - 22.4733 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)