Final Magnetic Moment0.728 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 / Atom-0.157 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density9.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 171.6 |
| AlN (mp-661) | <0 0 1> | <1 1 0> | 67.1 |
| AlN (mp-661) | <1 0 0> | <1 0 1> | 231.1 |
| AlN (mp-661) | <1 0 1> | <1 0 1> | 288.9 |
| AlN (mp-661) | <1 1 0> | <1 1 0> | 134.1 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 116.2 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 154.9 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 348.5 |
| GaAs (mp-2534) | <1 1 0> | <1 0 1> | 288.9 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 171.6 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 171.6 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 271.0 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 214.5 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 116.2 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 154.9 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 154.9 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 134.1 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 309.8 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 193.6 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 257.4 |
| KCl (mp-23193) | <1 1 0> | <1 1 1> | 238.8 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 300.3 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 154.9 |
| DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 134.1 |
| DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 268.3 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 288.9 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 309.8 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 300.3 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 214.5 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 288.9 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 171.6 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 343.1 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 271.0 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 300.3 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 116.2 |
| CdS (mp-672) | <1 1 0> | <1 0 0> | 154.9 |
| CdS (mp-672) | <1 1 1> | <1 1 0> | 268.3 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 343.1 |
| LiF (mp-1138) | <1 1 0> | <1 0 1> | 288.9 |
| Te2W (mp-22693) | <0 0 1> | <1 0 1> | 173.4 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 214.5 |
| Te2W (mp-22693) | <0 1 1> | <1 0 0> | 116.2 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 154.9 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 271.0 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 271.0 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 271.0 |
| TePb (mp-19717) | <1 1 0> | <1 1 1> | 238.8 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 300.3 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 42.9 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 214.5 |
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) | 0.5495 | 0.028 | 4 |
| CrFeCoNi (mp-1012640) | 0.3345 | 0.057 | 4 |
| Ac3Tl (mp-985506) | 0.0279 | 0.000 | 2 |
| Ac3In (mp-985305) | 0.0430 | 0.000 | 2 |
| La3Mg (mp-975341) | 0.0630 | 0.050 | 2 |
| Tm3Ga (mp-982016) | 0.0734 | 0.018 | 2 |
| Sm3In (mp-1005752) | 0.0113 | 0.011 | 2 |
| Cr7Ni20Mo3 (mp-768654) | 0.4802 | 0.014 | 3 |
| Cr8Ni50Mo17 (mp-766895) | 0.4653 | 0.027 | 3 |
| Cr11Ni40Mo9 (mp-766580) | 0.4793 | 0.019 | 3 |
| Zn2CuAu (mp-12759) | 0.3181 | 0.000 | 3 |
| FeNiPt2 (mp-13463) | 0.4923 | 0.000 | 3 |
| Er (mp-99) | 0.3776 | 0.000 | 1 |
| Tm (mp-143) | 0.3785 | 0.000 | 1 |
| Be (mp-87) | 0.3784 | 0.000 | 1 |
| Ho (mp-144) | 0.3775 | 0.000 | 1 |
| Y (mp-112) | 0.3792 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points34 |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 Hg |
Final Energy/Atom-3.7718 eV |
Corrected Energy-30.1742 eV
-30.1742 eV = -30.1742 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)