Final Magnetic Moment4.002 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-1.840 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.196 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. |
Density4.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2CrO4 + Cr2O3 + CuO |
Band Gap0.203 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 MauguinCc [9] |
HallC 2yc |
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) | <0 0 1> | <1 0 0> | 290.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 111.9 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 162.9 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 167.9 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 335.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 223.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 236.8 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 335.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 177.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 290.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 223.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 236.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 56.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 167.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 296.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 113.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 236.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 118.4 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 279.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 118.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 59.2 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 167.9 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 193.6 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 335.8 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 244.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 118.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 59.2 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 279.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 193.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 177.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 118.4 |
BN (mp-984) | <0 0 1> | <0 1 0> | 279.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 296.0 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 279.8 |
Al (mp-134) | <1 1 0> | <0 0 1> | 118.4 |
Al (mp-134) | <1 1 1> | <1 0 1> | 113.8 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 193.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 113.8 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 162.9 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 279.8 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 236.8 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 223.9 |
LiTaO3 (mp-3666) | <1 1 0> | <0 1 1> | 244.4 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 290.3 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 290.3 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 177.6 |
MgO (mp-1265) | <1 1 1> | <0 1 1> | 244.4 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 177.6 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 56.0 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 335.8 |
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) | 0.1753 | 0.136 | 3 |
Li(FeO2)2 (mp-771571) | 0.2070 | 0.665 | 3 |
LiCr2O4 (mp-771523) | 0.1429 | 0.088 | 3 |
Mg(CuO2)2 (mvc-9578) | 0.2098 | 0.065 | 3 |
Ca(AgO2)2 (mvc-9489) | 0.2118 | 0.259 | 3 |
Li2Ti3VO8 (mp-771549) | 0.1657 | 0.042 | 4 |
Li2Cr3FeO8 (mp-775335) | 0.1504 | 0.877 | 4 |
Li2Mn3CrO8 (mp-761312) | 0.1787 | 0.241 | 4 |
Li2CrCo3O8 (mp-766712) | 0.1282 | 0.032 | 4 |
Li2MnCo3O8 (mp-761718) | 0.1622 | 0.131 | 4 |
Hf3N4 (mp-755988) | 0.3235 | 0.016 | 2 |
In3S4 (mp-556597) | 0.3192 | 0.042 | 2 |
Ni3S4 (mp-1050) | 0.3153 | 0.000 | 2 |
Sn3N4 (mp-16031) | 0.3193 | 0.000 | 2 |
Ge3N4 (mp-476) | 0.3221 | 0.109 | 2 |
Li4Cr2Fe3Co3O16 (mp-775698) | 0.1802 | 0.897 | 5 |
Li4Mn2Fe3Co3O16 (mp-761441) | 0.1878 | 0.078 | 5 |
Li4Mn2Cr3Fe3O16 (mp-767201) | 0.1883 | 0.881 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.1583 | 0.069 | 5 |
Li4Ti3Cr2Fe3O16 (mp-771902) | 0.1869 | 0.088 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6312 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6343 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.6385 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6346 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6378 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv Cu_pv O |
Final Energy/Atom-6.4690 eV |
Corrected Energy-204.1170 eV
Uncorrected energy = -181.1310 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.999 eV/atom x 6.0 atoms) = -11.9940 eV
Corrected energy = -204.1170 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)