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 OrderingUnknown |
Formation Energy / Atom-0.792 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. |
Density8.20 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/mcm [193] |
Hall-P 6c 2 |
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 1 0> | 287.6 |
| AlN (mp-661) | <1 1 1> | <1 1 0> | 287.6 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 317.3 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 166.0 |
| YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 95.9 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 276.7 |
| Ag (mp-124) | <1 1 1> | <1 0 0> | 332.0 |
| Bi2Se3 (mp-541837) | <1 0 0> | <1 0 1> | 252.6 |
| MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 276.7 |
| MoS2 (mp-1434) | <1 0 1> | <1 0 0> | 276.7 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 166.0 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 287.6 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 63.5 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 166.0 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 332.0 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 276.7 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 252.6 |
| KCl (mp-23193) | <1 1 0> | <1 1 0> | 287.6 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 166.0 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 221.4 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 95.9 |
| SiC (mp-7631) | <1 0 0> | <1 1 1> | 229.9 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 190.4 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 63.5 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 190.4 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 253.8 |
| Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 221.4 |
| MgO (mp-1265) | <1 0 0> | <1 0 1> | 252.6 |
| MgO (mp-1265) | <1 1 0> | <1 0 1> | 252.6 |
| MgO (mp-1265) | <1 1 1> | <1 0 0> | 221.4 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 110.7 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 317.3 |
| YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 287.6 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 332.0 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 166.0 |
| TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 332.0 |
| TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 276.7 |
| TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 287.6 |
| Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 190.4 |
| GaSe (mp-1943) | <0 0 1> | <1 0 0> | 276.7 |
| GaSe (mp-1943) | <1 0 0> | <1 0 0> | 276.7 |
| GdScO3 (mp-5690) | <1 1 1> | <1 1 0> | 287.6 |
| Mg (mp-153) | <1 0 0> | <1 0 0> | 166.0 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 190.4 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 276.7 |
| LaF3 (mp-905) | <0 0 1> | <0 0 1> | 190.4 |
| LaF3 (mp-905) | <1 0 0> | <0 0 1> | 317.3 |
| LaF3 (mp-905) | <1 0 1> | <1 1 0> | 287.6 |
| PbS (mp-21276) | <1 0 0> | <1 0 1> | 252.6 |
| InP (mp-20351) | <1 0 0> | <1 0 1> | 252.6 |
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| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Er5Ge3 (mp-11854) | 0.0332 | 0.000 | 2 |
| Ho5Si3 (mp-13236) | 0.0354 | 0.000 | 2 |
| Y5Ge3 (mp-17751) | 0.0093 | 0.000 | 2 |
| Y5Si3 (mp-2538) | 0.0358 | 0.000 | 2 |
| Dy5Si3 (mp-2836) | 0.0373 | 0.000 | 2 |
| CeCu4Sn (mp-640286) | 0.6061 | 0.182 | 3 |
| Sm2(MnBi2)3 (mp-569487) | 0.6713 | 0.139 | 3 |
| Yb4MgGe4 (mp-674347) | 0.6368 | 0.016 | 3 |
| Zr3Ti2Ga3 (mp-30676) | 0.6941 | 0.000 | 3 |
| Ca5MnPb3 (mp-680842) | 0.6048 | 0.180 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points16 |
U Values-- |
PseudopotentialsVASP PAW: Ge_d Tb_3 |
Final Energy/Atom-5.4175 eV |
Corrected Energy-86.6793 eV
-86.6793 eV = -86.6793 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)