Final Magnetic Moment-0.000 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-0.837 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. |
Density13.67 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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 0 0> | 296.2 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 246.9 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 246.9 |
| GaAs (mp-2534) | <1 1 0> | <1 1 0> | 139.6 |
| GaAs (mp-2534) | <1 1 1> | <1 1 0> | 279.3 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 345.6 |
| SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 85.5 |
| SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 209.5 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 197.5 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 197.5 |
| DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 279.3 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 197.5 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 209.5 |
| InAs (mp-20305) | <1 1 1> | <1 1 1> | 256.5 |
| KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 85.5 |
| CdS (mp-672) | <1 1 0> | <1 1 0> | 209.5 |
| DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 279.3 |
| DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 171.0 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 246.9 |
| ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 139.6 |
| ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 279.3 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 69.8 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 148.1 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 69.8 |
| LiF (mp-1138) | <1 1 1> | <1 1 1> | 85.5 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 49.4 |
| YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 246.9 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 197.5 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 345.6 |
| Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 209.5 |
| Ag (mp-124) | <1 1 1> | <1 0 0> | 148.1 |
| Al (mp-134) | <1 1 1> | <1 1 1> | 85.5 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 256.5 |
| Al (mp-134) | <1 1 0> | <1 1 0> | 69.8 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 246.9 |
| SiC (mp-7631) | <0 0 1> | <1 1 1> | 256.5 |
| Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 209.5 |
| MgO (mp-1265) | <1 1 0> | <1 1 0> | 209.5 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 345.6 |
| TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 279.3 |
| TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 345.6 |
| C (mp-66) | <1 0 0> | <1 1 1> | 256.5 |
| C (mp-66) | <1 1 1> | <1 0 0> | 345.6 |
| GdScO3 (mp-5690) | <1 0 1> | <1 1 1> | 171.0 |
| TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 197.5 |
| C (mp-66) | <1 1 0> | <1 0 0> | 246.9 |
| GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 279.3 |
| GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 279.3 |
| GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 246.9 |
| Mg (mp-153) | <1 1 1> | <1 0 0> | 246.9 |
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| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
| LiMgSbPt (mp-571584) | 0.0000 | 0.080 | 4 |
| TiFeCoAs (mp-998974) | 0.0000 | 0.134 | 4 |
| LiMgSbPd (mp-10179) | 0.0000 | 0.066 | 4 |
| MnGaFeCo (mp-999552) | 0.0000 | 0.045 | 4 |
| Na3Pu (mp-1006151) | 0.0000 | 0.548 | 2 |
| Yb3Os (mp-980006) | 0.0000 | 0.192 | 2 |
| Rb3Sn (mp-974789) | 0.0000 | 0.148 | 2 |
| Li3Sm (mp-977286) | 0.0000 | 0.209 | 2 |
| V3Cu (mp-979283) | 0.0000 | 0.155 | 2 |
| Pm2MgTl (mp-863704) | 0.0000 | 0.000 | 3 |
| Li2CdPd (mp-865582) | 0.0000 | 0.000 | 3 |
| Dy2OsPd (mp-984534) | 0.0000 | 0.000 | 3 |
| Pm2AgGe (mp-862979) | 0.0000 | 0.000 | 3 |
| Sc2GaAg (mp-862339) | 0.0000 | 0.003 | 3 |
| Be (mp-20) | 0.0000 | 0.083 | 1 |
| Nb (mp-75) | 0.0000 | 0.000 | 1 |
| Bi (mp-568610) | 0.0000 | 0.137 | 1 |
| Br (mp-673171) | 0.0000 | 0.616 | 1 |
| I (mp-684663) | 0.0000 | 0.455 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 Ir Au |
Final Energy/Atom-6.1716 eV |
Corrected Energy-24.6863 eV
-24.6863 eV = -24.6863 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)