Final Magnetic Moment0.029 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom0.104 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.104 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 ToDy + Ce |
Band Gap0.002 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%)
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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 |
|---|---|---|---|
| Cr8Ni50Mo15W2 (mp-767372) | 0.3557 | 0.028 | 4 |
| CrFeCoNi (mp-1012640) | 0.5113 | 0.057 | 4 |
| Rb3Cd (mp-982205) | 0.0217 | 0.067 | 2 |
| VPd3 (mp-873) | 0.0023 | 0.000 | 2 |
| K3Hg (mp-983365) | 0.0044 | 0.057 | 2 |
| NaPd3 (mp-976971) | 0.0001 | 0.000 | 2 |
| FeNi (mp-2213) | 0.0097 | 0.000 | 2 |
| LiCa6Ge (mp-12609) | 0.1892 | 0.184 | 3 |
| ZnCu2Ni (mp-30593) | 0.2544 | 0.002 | 3 |
| Cr22Ni50Mo3 (mp-767825) | 0.3753 | 0.000 | 3 |
| GaCo2Ni (mp-1018060) | 0.1829 | 0.080 | 3 |
| CrCoPt2 (mp-570863) | 0.2141 | 0.035 | 3 |
| Sc (mp-36) | 0.1892 | 0.044 | 1 |
| Dy (mp-10750) | 0.1720 | 0.014 | 1 |
| Th (mp-37) | 0.1279 | 0.000 | 1 |
| Hg (mp-753304) | 0.1684 | 0.012 | 1 |
| Pr (mp-20537) | 0.1679 | 0.010 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Ce Dy_3 |
Final Energy/Atom-5.5014 eV |
Corrected Energy-22.0056 eV
-22.0056 eV = -22.0056 eV (uncorrected energy)
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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)