Final Magnetic Moment1.242 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 / Atom0.095 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.095 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. |
Density8.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCe + Dy |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 259.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 117.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 353.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 306.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 134.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 188.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 282.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 212.1 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 269.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 333.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 212.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 212.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 282.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 188.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 269.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 117.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 265.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 269.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 282.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 306.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 212.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 134.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 67.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 282.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 141.4 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 202.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 212.1 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 333.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 188.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 306.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 282.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 212.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 141.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 212.1 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 117.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 212.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 212.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 353.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 212.1 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 212.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 265.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 235.7 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 212.1 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 318.9 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 142.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 333.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 188.5 |
BN (mp-984) | <1 0 1> | <1 0 0> | 238.2 |
BN (mp-984) | <1 1 0> | <1 0 0> | 333.5 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 202.1 |
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 |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.0808 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0417 | 0.034 | 3 |
LiCa6Ge (mp-12609) | 0.0319 | 0.183 | 3 |
GaFeNi2 (mp-1065359) | 0.0357 | 0.065 | 3 |
GaCo2Ni (mp-1018060) | 0.0269 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.1992 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3465 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3895 | 0.193 | 4 |
K3Hg (mp-983365) | 0.0014 | 0.068 | 2 |
Sr3Lu (mp-972300) | 0.0055 | 0.242 | 2 |
NaPd3 (mp-976971) | 0.0000 | 0.007 | 2 |
VPd3 (mp-873) | 0.0001 | 0.006 | 2 |
FeNi (mp-2213) | 0.0028 | 0.000 | 2 |
Sc (mp-36) | 0.0285 | 0.048 | 1 |
Sm (mp-21377) | 0.0305 | 0.011 | 1 |
Hg (mp-753304) | 0.0282 | 0.012 | 1 |
Th (mp-37) | 0.0254 | 0.000 | 1 |
Dy (mp-10750) | 0.0293 | 0.021 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Dy_3 |
Final Energy/Atom-5.5065 eV |
Corrected Energy-22.0259 eV
-22.0259 eV = -22.0259 eV (uncorrected energy)
|
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)