Table 3 Number and calculated magnetic moment of cations at the tetrahedral (T) and octahedral (O) sites in a spinel crystal containing eight CoFe2O4 formula and having different degree of inversion
From: Machine learning enabled accurate prediction of structural and magnetic properties of cobalt ferrite
Degree of inversion | Number of ions | Magnetic moment (μB /ion) | Total magnetic moment (μB /f.u.) | ||||||
|---|---|---|---|---|---|---|---|---|---|
T site Co | O site Co | T site Fe | O site Fe | T site Co | O site Co | T site Fe | O site Fe | ||
0.00 | 8 | 0 | 0 | 16 | −2.568 | – | – | 4.243 | 6.867 |
0.25 | 6 | 2 | 2 | 14 | −2.565 | 2.680 | −4.075 | 4.228 | 5.894 |
0.50 | 4 | 4 | 4 | 12 | −2.575 | 2.673 | −4.072 | 4.212 | 4.921 |
0.75 | 2 | 6 | 6 | 10 | −2.574 | 2.649 | −4.071 | 4.195 | 3.949 |
1.00 | 0 | 8 | 8 | 8 | – | 2.633 | −4.076 | 4.182 | 2.974 |
