Final Magnetic Moment0.191 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 / Atom0.049 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.049 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. |
Density5.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSc + Tb |
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 MauguinP6m2 [187] |
HallP 6 2 |
Point Group6m2 |
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> | 74.1 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 207.8 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 94.5 |
| AlN (mp-661) | <1 0 1> | <1 0 1> | 108.3 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 201.1 |
| LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 294.5 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 74.1 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 169.3 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 132.2 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 56.7 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 151.1 |
| CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 163.6 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 151.6 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 108.3 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 201.1 |
| GaAs (mp-2534) | <1 1 0> | <1 0 1> | 324.8 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 137.6 |
| GaN (mp-804) | <1 0 0> | <1 0 1> | 151.6 |
| GaN (mp-804) | <1 0 1> | <1 1 0> | 130.9 |
| GaN (mp-804) | <1 1 0> | <1 1 1> | 206.3 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 148.2 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 151.1 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 132.2 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 173.2 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 94.5 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 254.0 |
| KCl (mp-23193) | <1 0 0> | <1 0 1> | 281.5 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 285.7 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 74.1 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 94.5 |
| DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 130.9 |
| DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 163.6 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 324.8 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 188.9 |
| DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 283.4 |
| InAs (mp-20305) | <1 0 0> | <1 0 1> | 151.6 |
| InAs (mp-20305) | <1 1 0> | <1 0 1> | 108.3 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 201.1 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 169.3 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 324.8 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 201.1 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 163.6 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 201.1 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 137.6 |
| CdS (mp-672) | <1 0 0> | <1 0 1> | 86.6 |
| CdS (mp-672) | <1 0 1> | <1 0 1> | 281.5 |
| CdS (mp-672) | <1 1 0> | <1 0 0> | 151.1 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 254.0 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 190.5 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 163.6 |
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) | 0.5237 | 0.028 | 4 |
| CrFeCoNi (mp-1012640) | 0.3630 | 0.057 | 4 |
| ScCd3 (mp-30494) | 0.0571 | 0.000 | 2 |
| Ho3Tm (mp-982619) | 0.0412 | 0.005 | 2 |
| Ho3Lu (mp-973689) | 0.0597 | 0.003 | 2 |
| Tm3Lu (mp-972416) | 0.0458 | 0.003 | 2 |
| FeRe (mp-973534) | 0.0355 | 0.093 | 2 |
| Cr7Ni20Mo3 (mp-768654) | 0.5117 | 0.014 | 3 |
| Cr8Ni50Mo17 (mp-766895) | 0.5127 | 0.027 | 3 |
| Zn2CuAu (mp-12759) | 0.4820 | 0.000 | 3 |
| Cr22Ni50Mo3 (mp-767825) | 0.5077 | 0.000 | 3 |
| Cr11Ni40Mo9 (mp-771746) | 0.5208 | 0.029 | 3 |
| Er (mp-99) | 0.0017 | 0.000 | 1 |
| Tm (mp-143) | 0.0111 | 0.000 | 1 |
| Be (mp-87) | 0.0104 | 0.000 | 1 |
| Ho (mp-144) | 0.0005 | 0.000 | 1 |
| Y (mp-112) | 0.0172 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points244 |
U Values-- |
PseudopotentialsVASP PAW: Tb_3 Sc_sv |
Final Energy/Atom-5.4296 eV |
Corrected Energy-10.8592 eV
-10.8592 eV = -10.8592 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)