Final Magnetic Moment14.991 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-2.025 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.084 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. |
Density4.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoO + LiF + CoF2 |
Band Gap1.428 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) | <1 0 0> | <1 0 0> | 111.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 321.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 295.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 148.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 321.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 111.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 295.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 159.7 |
BaF2 (mp-1029) | <1 1 1> | <1 0 -1> | 266.2 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 319.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 266.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 105.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 184.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 184.9 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 130.4 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 148.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 251.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 319.5 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 159.7 |
KCl (mp-23193) | <1 1 0> | <1 1 -1> | 226.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 221.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 321.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 37.0 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 53.2 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 266.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 295.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 148.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 210.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 184.9 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 260.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 148.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 193.0 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 321.7 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 -1> | 266.2 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 210.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 -1> | 226.9 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 167.6 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 184.9 |
Al (mp-134) | <1 1 0> | <1 1 1> | 210.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 321.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 332.9 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 65.2 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 167.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 321.7 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 90.5 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 184.9 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 295.9 |
TeO2 (mp-2125) | <0 1 0> | <1 1 1> | 210.4 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 295.9 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 184.9 |
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(FeO2)2 (mp-771571) | 0.2439 | 0.665 | 3 |
Co7(SbO6)2 (mp-705595) | 0.2354 | 0.000 | 3 |
Ca(MoO2)2 (mvc-6227) | 0.2436 | 0.228 | 3 |
Zn7(SbO6)2 (mp-675797) | 0.2271 | 0.009 | 3 |
Li3FeO3 (mp-770886) | 0.2511 | 0.361 | 3 |
Li3Mn3O5F3 (mp-767119) | 0.1908 | 0.078 | 4 |
LiMn5O3F5 (mp-763431) | 0.1437 | 0.086 | 4 |
LiFe5O3F5 (mp-777158) | 0.2108 | 0.078 | 4 |
Li4Fe5Cu3O16 (mp-771929) | 0.2183 | 0.068 | 4 |
LiNi2OF3 (mp-865134) | 0.1859 | 0.084 | 4 |
Fe3O4 (mp-715491) | 0.3537 | 0.017 | 2 |
Si3N4 (mp-641539) | 0.3224 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.3387 | 0.208 | 2 |
Cr3N4 (mp-1014358) | 0.2940 | 0.226 | 2 |
Fe3O4 (mp-650112) | 0.3454 | 0.060 | 2 |
Li4Ti3Ni3(SbO8)2 (mp-775755) | 0.1875 | 0.056 | 5 |
Li4Fe3Ni3(SnO8)2 (mp-775686) | 0.2165 | 0.030 | 5 |
Li4V3Ni3(SbO8)2 (mp-767203) | 0.2052 | 0.026 | 5 |
Li4Ti2Fe3Cu3O16 (mp-767041) | 0.2082 | 5.863 | 5 |
Li4Ti3Co3(SbO8)2 (mp-773988) | 0.1870 | 0.041 | 5 |
Li3MnFeCo(PO4)3 (mp-764804) | 0.6904 | 0.043 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6781 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6829 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6868 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6857 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co O F |
Final Energy/Atom-5.4478 eV |
Corrected Energy-88.8296 eV
Uncorrected energy = -76.2686 eV
Composition-based energy adjustment (-0.687 eV/atom x 3.0 atoms) = -2.0610 eV
Composition-based energy adjustment (-0.462 eV/atom x 5.0 atoms) = -2.3100 eV
Composition-based energy adjustment (-1.638 eV/atom x 5.0 atoms) = -8.1900 eV
Corrected energy = -88.8296 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)