Final Magnetic Moment17.045 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-1.444 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom5.876 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. |
Density4.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoO2 + Cu2O3 + Fe2O3 + O2 + Li3Fe2CuO6 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 271.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 93.6 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 246.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 325.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 280.8 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 108.2 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 110.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 325.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 235.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 235.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 110.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 235.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 162.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 117.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 325.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 176.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 110.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 58.9 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 187.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 160.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 235.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 221.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 235.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 117.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 280.8 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 216.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 117.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 271.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 325.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 271.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 117.8 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 187.2 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 216.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 176.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 58.9 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 280.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 176.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 325.1 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 271.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 117.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 110.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 271.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 162.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 58.9 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 160.7 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 0> | 271.0 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 187.2 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 216.8 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 80.4 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 325.1 |
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) | 0.2592 | 0.136 | 3 |
Li(FeO2)2 (mp-771571) | 0.2763 | 0.665 | 3 |
LiCr2O4 (mp-771523) | 0.2546 | 0.088 | 3 |
Mg(AlS2)2 (mp-3872) | 0.2865 | 0.000 | 3 |
Ca(AgO2)2 (mvc-6537) | 0.2818 | 0.258 | 3 |
Li4V5Sb3O16 (mp-775960) | 0.2351 | 0.092 | 4 |
Li2Fe3CoO8 (mp-769884) | 0.2020 | 0.082 | 4 |
Li2Fe3CuO8 (mp-771181) | 0.2116 | 0.243 | 4 |
Li4Fe3Co5O16 (mp-781613) | 0.1932 | 0.082 | 4 |
Li4V3Cr5O16 (mp-778301) | 0.2418 | 0.044 | 4 |
FeP4 (mp-27164) | 0.3977 | 0.001 | 2 |
MnP4 (mp-769096) | 0.4103 | 0.063 | 2 |
FeP4 (mp-570553) | 0.3940 | 0.000 | 2 |
Mn3N4 (mp-1080204) | 0.3756 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.3798 | 0.226 | 2 |
Li4Mn3Cr2Sn3O16 (mp-775655) | 0.2111 | 0.064 | 5 |
Li4Mn2Fe3Cu3O16 (mp-775455) | 0.1665 | 5.853 | 5 |
Li4Ti3Mn3Cr2O16 (mp-771394) | 0.1842 | 0.059 | 5 |
Li4Mn3V3Cr2O16 (mp-770524) | 0.2124 | 0.073 | 5 |
Li4Fe3Co2Ni3O16 (mp-766922) | 0.1428 | 0.283 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.7279 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7162 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7245 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7282 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7278 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eVCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Co Cu_pv O |
Final Energy/Atom-5.5705 eV |
Corrected Energy-177.0106 eV
Uncorrected energy = -155.9746 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-2.256 eV/atom x 3.0 atoms) = -6.7680 eV
Composition-based energy adjustment (-1.638 eV/atom x 2.0 atoms) = -3.2760 eV
Corrected energy = -177.0106 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)