Final Magnetic Moment-0.001 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-2.179 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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. |
Density5.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToY2O3 + Ag3O4 + O2 |
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 MauguinP63cm [185] |
HallP 6c 2 |
Point Group6mm |
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 330.7 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 257.2 |
| GaN (mp-804) | <0 0 1> | <1 0 1> | 253.0 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 294.0 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 183.7 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 183.7 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 227.7 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 257.2 |
| ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 131.5 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 257.2 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 136.5 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 110.2 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 257.2 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 183.7 |
| Te2W (mp-22693) | <1 0 0> | <0 0 1> | 294.0 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 110.2 |
| AlN (mp-661) | <1 0 0> | <1 0 1> | 253.0 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 147.0 |
| GaAs (mp-2534) | <1 0 0> | <1 1 0> | 131.5 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 183.7 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 330.7 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 75.9 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 294.0 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 257.2 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 36.7 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 147.0 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 294.0 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 183.7 |
| GaSe (mp-1943) | <1 1 0> | <1 0 0> | 227.7 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 257.2 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 110.2 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 110.2 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 294.0 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 110.2 |
| CdTe (mp-406) | <1 0 0> | <0 0 1> | 220.5 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 220.5 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 330.7 |
| TeO2 (mp-2125) | <0 1 0> | <1 1 1> | 136.5 |
| TeO2 (mp-2125) | <1 0 0> | <1 1 1> | 136.5 |
| GaSe (mp-1943) | <1 1 1> | <1 0 0> | 227.7 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 147.0 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 220.5 |
| BN (mp-984) | <1 1 1> | <1 0 0> | 303.6 |
| TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 110.2 |
| TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 227.7 |
| C (mp-66) | <1 1 1> | <0 0 1> | 147.0 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 110.2 |
| MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 227.7 |
| Al (mp-134) | <1 0 0> | <1 1 0> | 131.5 |
| Al (mp-134) | <1 1 0> | <1 1 1> | 136.5 |
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| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Li8VO5F (mp-868364) | 0.5771 | 0.050 | 4 |
| Li8NiO5F (mp-764727) | 0.6319 | 0.030 | 4 |
| Li8MnO5F (mp-767793) | 0.5693 | 0.064 | 4 |
| Li8FeO5F (mp-777221) | 0.6628 | 0.030 | 4 |
| Li8CoO5F (mp-781501) | 0.5767 | 0.032 | 4 |
| YCuO3 (mvc-3468) | 0.4544 | 0.011 | 3 |
| DyInO3 (mp-768149) | 0.4760 | 0.006 | 3 |
| ScMnO3 (mp-18954) | 0.3292 | 0.008 | 3 |
| LuMnO3 (mp-18808) | 0.4405 | 0.000 | 3 |
| TmMnO3 (mp-566643) | 0.4699 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points8 |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Ag O |
Final Energy/Atom-6.5786 eV |
Corrected Energy-209.9980 eV
-209.9980 eV = -197.3567 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)