Final Magnetic Moment0.066 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-0.225 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.174 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. |
Density6.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCo + YH2 |
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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 338.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 169.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 317.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 148.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 63.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 21.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 296.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 105.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 338.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 274.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 169.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 190.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 63.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 338.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 338.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 84.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 253.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 274.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 135.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 63.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 232.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 338.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 84.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 274.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 211.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 211.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 148.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 105.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 317.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 190.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 148.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 274.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 84.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 274.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 148.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 148.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 274.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 148.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 232.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 274.8 |
BN (mp-984) | <1 1 1> | <0 0 1> | 274.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 63.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 84.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 63.4 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 274.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 338.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 190.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 338.3 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 274.8 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 338.3 |
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 |
---|
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Co H |
Final Energy/Atom-5.9368 eV |
Corrected Energy-107.9370 eV
Uncorrected energy = -106.8630 eV
Composition-based energy adjustment (-0.179 eV/atom x 6.0 atoms) = -1.0740 eV
Corrected energy = -107.9370 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)