Final Magnetic Moment32.181 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.040 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density8.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToU2Zn17 |
Band Gap0.012 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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Download spectra for every symmetrically equivalent absorption site in the structure.
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| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 280.1 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 70.0 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 280.1 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 280.1 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 280.1 |
| Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 280.1 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 210.1 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 70.0 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 70.0 |
| MgO (mp-1265) | <1 1 1> | <0 0 1> | 280.1 |
| TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 210.1 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 210.1 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 210.1 |
| C (mp-66) | <1 1 1> | <0 0 1> | 280.1 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 280.1 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 70.0 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 280.1 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 280.1 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 280.1 |
| GaP (mp-2490) | <1 1 1> | <0 0 1> | 210.1 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 70.0 |
| Ni (mp-23) | <1 1 1> | <0 0 1> | 280.1 |
| PbSe (mp-2201) | <1 1 0> | <0 0 1> | 280.1 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 210.1 |
| PbSe (mp-2201) | <1 1 1> | <0 0 1> | 70.0 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 70.0 |
| Si (mp-149) | <1 1 1> | <0 0 1> | 210.1 |
| Au (mp-81) | <1 1 1> | <0 0 1> | 210.1 |
| CdSe (mp-2691) | <1 1 0> | <0 0 1> | 280.1 |
| CdSe (mp-2691) | <1 1 1> | <0 0 1> | 70.0 |
| CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 280.1 |
| YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 140.0 |
| CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 280.1 |
| CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 280.1 |
| MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 210.1 |
| GaSb (mp-1156) | <1 1 0> | <0 0 1> | 280.1 |
| GaSb (mp-1156) | <1 1 1> | <0 0 1> | 70.0 |
| Cu (mp-30) | <1 1 0> | <0 0 1> | 280.1 |
| CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 210.1 |
| Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 70.0 |
| ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 280.1 |
| ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 70.0 |
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 |
|---|---|---|---|
| U2Zn17 (mp-569518) | 0.1698 | 0.000 | 2 |
| Ce2Zn17 (mp-978252) | 0.1950 | 0.000 | 2 |
| Tb2Zn17 (mp-30880) | 0.2021 | 0.002 | 2 |
| La2Mg17 (mp-30752) | 0.1944 | 0.000 | 2 |
| La2Cd17 (mp-30489) | 0.2092 | 0.000 | 2 |
| Dy(SiNi5)2 (mp-542389) | 0.6063 | 0.000 | 3 |
| Er(SiNi5)2 (mp-21548) | 0.6033 | 0.000 | 3 |
| Nd2Zn15Ge2 (mp-542178) | 0.5889 | 0.043 | 3 |
| Ce2(Al5Ru)3 (mp-567554) | 0.5827 | 0.000 | 3 |
| Tm(SiNi5)2 (mp-542391) | 0.6024 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points3 |
U Values-- |
PseudopotentialsVASP PAW: U Zn |
Final Energy/Atom-2.3668 eV |
Corrected Energy-269.8188 eV
-269.8188 eV = -269.8188 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)