Final Magnetic Moment10.055 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-2.270 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density5.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa3NaRu2O9 |
Band Gap0.063 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> | <0 0 1> | 214.6 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 214.6 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 214.6 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 275.9 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 175.2 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 337.2 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 214.6 |
| InAs (mp-20305) | <1 1 1> | <1 0 0> | 262.8 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 245.2 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 367.9 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 153.3 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 30.7 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 153.3 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 214.6 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 214.6 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 122.6 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 214.6 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 275.9 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 367.9 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 275.9 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 92.0 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 92.0 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 275.9 |
| TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 153.3 |
| C (mp-66) | <1 1 1> | <0 0 1> | 92.0 |
| GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 262.8 |
| GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 245.2 |
| Mg (mp-153) | <1 0 0> | <0 0 1> | 337.2 |
| Mg (mp-153) | <1 0 1> | <0 0 1> | 245.2 |
| PbS (mp-21276) | <1 0 0> | <1 0 0> | 175.2 |
| GaP (mp-2490) | <1 1 1> | <0 0 1> | 214.6 |
| Ni (mp-23) | <1 0 0> | <0 0 1> | 275.9 |
| Ni (mp-23) | <1 1 1> | <0 0 1> | 275.9 |
| PbSe (mp-2201) | <1 1 1> | <0 0 1> | 275.9 |
| BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 245.2 |
| BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 245.2 |
| BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 122.6 |
| SiC (mp-11714) | <1 1 1> | <0 0 1> | 214.6 |
| MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 122.6 |
| Ga2O3 (mp-886) | <0 1 0> | <0 0 1> | 214.6 |
| Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 245.2 |
| Si (mp-149) | <1 1 1> | <0 0 1> | 214.6 |
| Au (mp-81) | <1 0 0> | <0 0 1> | 153.3 |
| Au (mp-81) | <1 1 0> | <0 0 1> | 122.6 |
| Au (mp-81) | <1 1 1> | <0 0 1> | 30.7 |
| CdSe (mp-2691) | <1 1 1> | <0 0 1> | 275.9 |
| WS2 (mp-224) | <0 0 1> | <0 0 1> | 275.9 |
| C (mp-48) | <0 0 1> | <0 0 1> | 275.9 |
| C (mp-48) | <1 0 0> | <0 0 1> | 367.9 |
| C (mp-48) | <1 0 1> | <0 0 1> | 337.2 |
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| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Ba2NiOsO6 (mp-540694) | 0.1807 | 0.000 | 4 |
| Ba3LiRu2O9 (mp-542122) | 0.1980 | 0.000 | 4 |
| Ba3ZnRu2O9 (mp-17137) | 0.2109 | 0.000 | 4 |
| Ba2InRuO6 (mp-616601) | 0.1951 | 0.000 | 4 |
| Ba3CaRu2O9 (mp-6443) | 0.2143 | 0.001 | 4 |
| BaTcO3 (mp-555174) | 0.1891 | 0.000 | 3 |
| RbMgF3 (mp-541813) | 0.2170 | 0.000 | 3 |
| RbCoF3 (mp-554891) | 0.2032 | 0.000 | 3 |
| RbZnF3 (mp-4975) | 0.2109 | 0.000 | 3 |
| BaCrO3 (mp-562041) | 0.2253 | 0.068 | 3 |
| Na3Ca7Ti7Nb3O30 (mp-695506) | 0.6199 | 0.062 | 5 |
| Cs4KLiFe2F12 (mp-561000) | 0.5352 | 0.000 | 5 |
| Na3Sr7Ta3Ti7O30 (mp-40519) | 0.6110 | 0.008 | 5 |
| Cs4KLiGa2F12 (mp-15079) | 0.5228 | 0.000 | 5 |
| Tb8Ba16Nb5(SnO16)3 (mp-677468) | 0.6342 | 0.013 | 5 |
| Ba3LaZnReWO12 (mp-705508) | 0.7336 | 0.059 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points8 |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Na_pv Ru_pv O |
Final Energy/Atom-6.5182 eV |
Corrected Energy-208.1887 eV
-208.1887 eV = -195.5474 eV (uncorrected energy) - 12.6412 eV (MP Anion Correction)
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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)