Table 3 Crystal structure data for stable structure in each system predicted in this work.
From: PuTMO3 systems crystal structures prediction and stability analysis based on first principles
System | PuVO3 | PuTiO3 | PuGaO3 | PuCrO3 | PuNiO3 | PuMnO3 | PuZnO3 | PuFeO3 | ||
|---|---|---|---|---|---|---|---|---|---|---|
Stable structure | P2\(\stackrel{\text{-}}{1}\)3 | Cc | Pca2\(\stackrel{\text{-}}{1}\) | C2/m | P2\(\stackrel{\text{-}}{1}\)3 | P4\(\stackrel{\text{-}}{1}\) | Pna2\(\stackrel{\text{-}}{1}\) | Pca2\(\stackrel{\text{-}}{1}\) | P2\(\stackrel{\text{-}}{1}\)/m | C222\(\stackrel{\text{-}}{1}\) |
a | 6.1788 | 8.9255 | 5.9954 | 13.1812 | 6.1717 | 6.8978 | 7.5088 | 5.5199 | 9.1567 | 6.7879 |
b | 6.1788 | 8.6778 | 6.5135 | 5.4036 | 6.1717 | 6.8978 | 5.7648 | 8.2818 | 3.4220 | 9.8747 |
c | 6.1788 | 6.5138 | 5.1892 | 7.8192 | 6.1717 | 6.3900 | 4.7563 | 5.6955 | 10.6059 | 3.3757 |
α | 90.0000 | 90.0000 | 90.0000 | 90.0000 | 90.0000 | 90.0000 | 90.0000 | 90.0000 | 90.0000 | 90.0000 |
β | 90.0000 | 87.8164 | 90.0000 | 90.0000 | 90.0000 | 90.0000 | 90.0000 | 90.0000 | 114.3011 | 90.0000 |
γ | 90.0000 | 90.0000 | 90.0000 | 90.0000 | 90.0000 | 90.0000 | 90.0000 | 90.0000 | 90.0000 | 90.0000 |
