Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-0.525 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.085 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. |
Density6.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSi + Dy10Si17 |
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 MauguinP6/mmm [191] |
Hall-P 6 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 102.6 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 283.4 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 234.5 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 58.6 |
| AlN (mp-661) | <1 1 0> | <1 0 1> | 283.4 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 129.1 |
| CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 161.3 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 146.6 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 161.3 |
| AlN (mp-661) | <1 1 1> | <1 0 1> | 109.0 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 234.5 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 58.6 |
| CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 279.4 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 234.5 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 219.9 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 278.5 |
| GaN (mp-804) | <1 0 0> | <1 0 1> | 152.6 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 209.7 |
| BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 284.0 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 102.6 |
| GaN (mp-804) | <1 0 1> | <1 0 1> | 196.2 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 242.0 |
| SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 335.3 |
| SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 157.8 |
| KCl (mp-23193) | <1 0 0> | <1 1 1> | 284.0 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 278.5 |
| SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 157.8 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 189.3 |
| SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 251.5 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 209.7 |
| DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 307.4 |
| DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 283.4 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 307.8 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 219.9 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 190.5 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 129.1 |
| DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 223.5 |
| DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 220.9 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 64.5 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 234.5 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 234.5 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 58.6 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 161.2 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 146.6 |
| CdS (mp-672) | <1 1 1> | <1 1 1> | 157.8 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 16.1 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 111.8 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 190.5 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 48.4 |
| LiF (mp-1138) | <1 1 1> | <1 0 0> | 242.0 |
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 |
|---|---|---|---|
| UGa2 (mp-20632) | 0.0163 | 0.138 | 2 |
| PuSi2 (mp-10186) | 0.0095 | 0.009 | 2 |
| USi2 (mp-980) | 0.0068 | 0.027 | 2 |
| ErSi2 (mp-2145) | 0.0074 | 0.054 | 2 |
| HoSi2 (mp-1752) | 0.0072 | 0.087 | 2 |
| CaZnGe (mp-16263) | 0.0016 | 0.000 | 3 |
| EuPAu (mp-22783) | 0.0055 | 0.000 | 3 |
| PrNiSb (mp-1024955) | 0.0028 | 0.000 | 3 |
| SmPPt (mp-10738) | 0.0051 | 0.000 | 3 |
| SrCuBi (mp-30451) | 0.0000 | 0.028 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points50 |
U Values-- |
PseudopotentialsVASP PAW: Si Dy_3 |
Final Energy/Atom-5.6752 eV |
Corrected Energy-17.0256 eV
-17.0256 eV = -17.0256 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)