Final Magnetic Moment0.043 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 / Atom0.024 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.024 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. |
Density7.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTm + Sm |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
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] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <1 0 0> | 336.5 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 168.3 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 336.5 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 218.6 |
| GaN (mp-804) | <1 0 1> | <1 1 1> | 172.3 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 322.0 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 126.2 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 218.6 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 294.4 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 210.3 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 46.0 |
| CdS (mp-672) | <1 1 0> | <1 0 1> | 249.3 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 72.9 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 210.3 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 210.3 |
| YVO4 (mp-19133) | <1 1 0> | <1 1 1> | 258.5 |
| TePb (mp-19717) | <1 0 0> | <1 0 1> | 311.6 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 187.0 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 230.0 |
| Ag (mp-124) | <1 1 0> | <1 1 0> | 72.9 |
| Ag (mp-124) | <1 1 1> | <1 0 0> | 294.4 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 184.0 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 210.3 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 230.0 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 294.4 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 46.0 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 184.0 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 322.0 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 322.0 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 322.0 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 294.4 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 187.0 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 322.0 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 230.0 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 294.4 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 258.5 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 336.5 |
| CdTe (mp-406) | <1 0 0> | <1 0 1> | 311.6 |
| CdTe (mp-406) | <1 1 0> | <1 1 1> | 258.5 |
| TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 72.9 |
| TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 72.9 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 168.3 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 230.0 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 168.3 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 336.5 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 322.0 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 294.4 |
| CdS (mp-672) | <1 1 1> | <1 0 0> | 210.3 |
| SiC (mp-7631) | <0 0 1> | <1 0 0> | 294.4 |
| LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 168.3 |
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.
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| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Cr8Ni50Mo15W2 (mp-767372) | 0.4020 | 0.028 | 4 |
| CrFeCoNi (mp-1012640) | 0.3137 | 0.057 | 4 |
| PmHo (mp-973796) | 0.0262 | 0.030 | 2 |
| TcRu3 (mp-867356) | 0.0288 | 0.000 | 2 |
| TcIr3 (mp-867345) | 0.0110 | 0.000 | 2 |
| Sm3Er (mp-979614) | 0.0260 | 0.026 | 2 |
| Sm3Y (mp-979234) | 0.0277 | 0.024 | 2 |
| Cr7Ni20Mo3 (mp-768654) | 0.4231 | 0.014 | 3 |
| Cr22Ni50Mo3 (mp-767825) | 0.3905 | 0.000 | 3 |
| Cr11Ni40Mo9 (mp-771746) | 0.4166 | 0.029 | 3 |
| GaCo2Ni (mp-1018060) | 0.3589 | 0.080 | 3 |
| CrCoPt2 (mp-570863) | 0.3480 | 0.035 | 3 |
| Xe (mp-570510) | 0.0836 | 0.000 | 1 |
| Fe (mp-136) | 0.0593 | 0.097 | 1 |
| Sm (mp-68) | 0.0450 | 0.031 | 1 |
| Hf (mp-103) | 0.0410 | 0.000 | 1 |
| Ti (mp-46) | 0.0354 | 0.008 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 Tm_3 |
Final Energy/Atom-4.6343 eV |
Corrected Energy-37.0741 eV
-37.0741 eV = -37.0741 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)