| note | x_exp | d_count | formula | a_cation | cfse_oct_pref_meV | ggaU_dE_meV_per_Acation |
|---|---|---|---|---|---|---|
| CFSE zero; experiment mostly normal | 0.2 | d5 | MnFe2O4 | Mn2+ | 0 | |
| x_exp 0.76-0.93 depending on heat treatment; GGA+U from Fritsch & Ederer arXiv:1106.5887 (0.37 eV per two f.u.) | 0.85 | d7 | CoFe2O4 | Co2+ | 267 | -185 |
| essentially complete inversion; GGA+U 1.78 eV per two f.u. (Fritsch & Ederer) | 0.98 | d8 | NiFe2O4 | Ni2+ | 844 | -890 |
| real material is tetragonal (Jahn-Teller); cubic frozen skeleton here, least trustworthy row | 0.73 | d9 | CuFe2O4 | Cu2+ | 422 | |
| CFSE zero, normal in experiment; both models get it right | 0 | d10 | ZnFe2O4 | Zn2+ | 0 | |
| B cation is Al3+ not Fe3+; normal in experiment; both models get it right | 0.05 | d0 | MgAl2O4 | Mg2+ | 0 |
Two-f.u. spinel cation orderings (gamma = fraction of the divalent A cation on octahedral sites: 0 normal, 1 inverse) on one frozen ZnFe2O4 oxygen sublattice, scored as statics by CHGNet 0.4.2 and MACE-MP-0 small, against crystal-field estimates and GGA+U. Energies in meV per A-cation for dE = e(gamma=1) - e(gamma=0); negative means the inverse arrangement is favored. x_exp is the reported room-temperature inversion parameter.
| Column | Range | Mean | Filled |
|---|---|---|---|
| a_cation | 6 distinct | — | 100% |
| formula | 6 distinct | — | 100% |
| d_count | 6 distinct | — | 100% |
| cfse_oct_pref_meV | 0–844 | 255.5 | 100% |
| chgnet_dE_meV_per_Acation | 71.7–977.8 | 401.8 | 100% |
| mace_dE_meV_per_Acation | -170.5–1,010 | 514.5 | 100% |
| ggaU_dE_meV_per_Acation | -890–-185 | -537.5 | 33% |
| x_exp | 0–0.98 | 0.4683 | 100% |
| note | 6 distinct | — | 100% |