Final Magnetic Moment15.000 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-2.472 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.093 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. |
Density4.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoO + LiF + CoF2 |
Band Gap2.420 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <0 0 1> | 153.9 |
GaN (mp-804) | <1 0 0> | <1 1 -1> | 238.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 179.6 |
GaN (mp-804) | <1 1 0> | <1 -1 -1> | 59.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 153.9 |
SiO2 (mp-6930) | <0 0 1> | <1 -1 0> | 346.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 230.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 241.7 |
SiO2 (mp-6930) | <1 1 0> | <1 -1 -1> | 237.8 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 331.2 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 236.6 |
KCl (mp-23193) | <1 1 0> | <1 1 -1> | 238.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 179.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 179.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 -1 -1> | 178.4 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 236.6 |
InAs (mp-20305) | <1 1 0> | <1 1 -1> | 159.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 230.9 |
ZnSe (mp-1190) | <1 1 0> | <1 -1 -1> | 178.4 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 331.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 205.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 -1> | 178.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 230.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 -1 -1> | 297.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 -1 -1> | 297.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 -1> | 238.6 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 243.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 205.2 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 207.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 359.1 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 289.4 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 302.2 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 184.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 179.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 230.9 |
AlN (mp-661) | <0 0 1> | <0 1 -1> | 231.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 179.6 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 173.7 |
AlN (mp-661) | <1 1 0> | <1 -1 -1> | 237.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 179.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 179.6 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 -1> | 178.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 128.3 |
Te2W (mp-22693) | <0 1 0> | <1 1 -1> | 159.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 230.9 |
GaAs (mp-2534) | <1 1 0> | <1 -1 -1> | 178.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 236.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 -1> | 159.1 |
YVO4 (mp-19133) | <1 1 0> | <0 1 -1> | 185.1 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 164.3 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiFeF3 (mp-776802) | 0.2775 | 0.530 | 3 |
LiVF3 (mp-777893) | 0.3106 | 0.205 | 3 |
Mg4Sb2O9 (mp-676305) | 0.2979 | 0.000 | 3 |
Li3Fe5O12 (mp-773247) | 0.2847 | 0.139 | 3 |
LiMnF3 (mp-777951) | 0.2796 | 0.021 | 3 |
LiV3O5F (mp-765532) | 0.2907 | 0.071 | 4 |
Li3Nb4VO12 (mp-765810) | 0.2811 | 0.069 | 4 |
Li2Fe4OF8 (mp-849951) | 0.2397 | 0.057 | 4 |
Li4Fe2OF8 (mp-776724) | 0.2862 | 0.036 | 4 |
Li2Mn4OF8 (mp-765945) | 0.1765 | 0.073 | 4 |
Fe2O3 (mp-777192) | 0.4088 | 0.732 | 2 |
Fe2O3 (mp-715276) | 0.5336 | 0.086 | 2 |
Rh2O3 (mp-613620) | 0.5197 | 0.024 | 2 |
Al2O3 (mp-776490) | 0.5466 | 0.048 | 2 |
Mn2O3 (mp-565203) | 0.5042 | 0.000 | 2 |
Li4FeBi(TeO6)2 (mp-776005) | 0.4305 | 0.036 | 5 |
Li4CrBi(TeO6)2 (mp-775998) | 0.4035 | 0.076 | 5 |
Li4Fe2TeWO12 (mp-768021) | 0.4463 | 0.083 | 5 |
Li4MnV2WO12 (mp-773239) | 0.4364 | 0.088 | 5 |
Li4V2CrTeO12 (mp-775632) | 0.4424 | 0.181 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co O F |
Final Energy/Atom-5.0601 eV |
Corrected Energy-115.1611 eV
Uncorrected energy = -101.2021 eV
Composition-based energy adjustment (-0.687 eV/atom x 1.0 atoms) = -0.6870 eV
Composition-based energy adjustment (-0.462 eV/atom x 11.0 atoms) = -5.0820 eV
Composition-based energy adjustment (-1.638 eV/atom x 5.0 atoms) = -8.1900 eV
Corrected energy = -115.1611 eV
|
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)