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 OrderingNon-magnetic |
Formation Energy / Atom-0.241 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. |
Density9.35 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] |
|---|---|---|---|
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 168.2 |
| KCl (mp-23193) | <1 1 0> | <1 0 0> | 235.5 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 184.0 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 257.6 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 257.6 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 184.0 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 110.4 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 184.0 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 110.4 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 67.3 |
| Te2W (mp-22693) | <1 0 0> | <1 0 1> | 99.7 |
| Te2W (mp-22693) | <1 0 1> | <1 0 0> | 100.9 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 168.2 |
| Ag (mp-124) | <1 0 0> | <1 0 1> | 249.3 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 257.6 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 36.8 |
| GaSe (mp-1943) | <1 1 1> | <1 0 0> | 235.5 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 147.2 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 257.6 |
| LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 235.5 |
| Bi2Se3 (mp-541837) | <1 0 0> | <1 0 1> | 249.3 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 110.4 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 168.2 |
| CdTe (mp-406) | <1 0 0> | <1 0 0> | 168.2 |
| TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 184.0 |
| LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 235.5 |
| MgO (mp-1265) | <1 1 0> | <1 1 1> | 206.8 |
| MgO (mp-1265) | <1 1 1> | <1 0 0> | 336.5 |
| TiO2 (mp-2657) | <1 0 1> | <1 1 1> | 206.8 |
| TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 99.7 |
| C (mp-66) | <1 0 0> | <1 0 0> | 235.5 |
| GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 184.0 |
| GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 184.0 |
| Mg (mp-153) | <0 0 1> | <1 0 1> | 149.6 |
| Mg (mp-153) | <1 0 0> | <1 0 0> | 33.6 |
| Mg (mp-153) | <1 0 1> | <1 0 0> | 235.5 |
| LaF3 (mp-905) | <0 0 1> | <0 0 1> | 331.2 |
| LaF3 (mp-905) | <1 1 0> | <1 1 1> | 275.7 |
| PbS (mp-21276) | <1 0 0> | <1 0 1> | 249.3 |
| PbS (mp-21276) | <1 1 0> | <1 1 1> | 206.8 |
| PbS (mp-21276) | <1 1 1> | <0 0 1> | 257.6 |
| GaP (mp-2490) | <1 0 0> | <0 0 1> | 184.0 |
| GaP (mp-2490) | <1 1 0> | <1 1 0> | 174.8 |
| InP (mp-20351) | <1 0 0> | <1 0 1> | 249.3 |
| InP (mp-20351) | <1 1 0> | <1 1 1> | 206.8 |
| InP (mp-20351) | <1 1 1> | <0 0 1> | 257.6 |
| TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 184.0 |
| TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 184.0 |
| Ni (mp-23) | <1 0 0> | <1 1 0> | 233.1 |
| Ni (mp-23) | <1 1 0> | <1 0 1> | 349.0 |
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 |
|---|---|---|---|
| Cr8Ni50Mo15W2 (mp-767372) | 0.4876 | 0.028 | 4 |
| CrFeCoNi (mp-1012640) | 0.2671 | 0.057 | 4 |
| Eu3Sn (mp-867368) | 0.0376 | 0.000 | 2 |
| Sm3Hg (mp-980429) | 0.1042 | 0.000 | 2 |
| Tm3Ga (mp-982016) | 0.1037 | 0.018 | 2 |
| K3Mg (mp-975857) | 0.0568 | 0.141 | 2 |
| Sm3In (mp-1005752) | 0.0971 | 0.011 | 2 |
| Cr7Ni20Mo3 (mp-768654) | 0.4278 | 0.014 | 3 |
| Cr8Ni50Mo17 (mp-766895) | 0.4105 | 0.027 | 3 |
| Cr11Ni40Mo9 (mp-766580) | 0.4311 | 0.019 | 3 |
| Zn2CuAu (mp-12759) | 0.3370 | 0.000 | 3 |
| Cr7Ni20Mo3 (mp-768498) | 0.4571 | 0.006 | 3 |
| Lu (mp-145) | 0.3519 | 0.000 | 1 |
| Dy (mp-88) | 0.3518 | 0.001 | 1 |
| Tm (mp-143) | 0.3521 | 0.000 | 1 |
| Be (mp-87) | 0.3521 | 0.000 | 1 |
| Y (mp-112) | 0.3519 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Tm_3 Si |
Final Energy/Atom-4.9570 eV |
Corrected Energy-39.6559 eV
-39.6559 eV = -39.6559 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)