| a_A | b_A | c_A | anchor | formula | n_atoms | candidate |
|---|---|---|---|---|---|---|
| 5.56 | 2.977 | 4.145 | Lambertazzi 2025 | MnB | 8 | MnB |
| 5.506 | 2.952 | 4.061 | Lambertazzi 2025 series | FeB | 8 | FeB |
| 5.253 | 3.043 | 3.956 | Lambertazzi 2025 series | CoB | 8 | CoB |
| 5.748 | 2.969 | 4.132 | Lambertazzi 2025 series | CrB | 8 | CrB |
Gate 1+2 screening of the CrB→MnB→FeB→CoB Pnma FeB-type monoboride family. ALIGNN-OSZICAR magnetic moment and Curie temperature predictions, with MnB calibrated against the Lambertazzi et al. 2025 experimental anchor (Tc=586K, Ms=15.5 Am²/kg). MnB and FeB pass both gates; CoB and CrB fail Gate 2.
| Column | Range | Mean | Filled |
|---|---|---|---|
| candidate | 4 distinct | — | 100% |
| formula | 4 distinct | — | 100% |
| spacegroup | 1 distinct | — | 100% |
| a_A | 5.253–5.748 | 5.517 | 100% |
| b_A | 2.952–3.043 | 2.985 | 100% |
| c_A | 3.956–4.145 | 4.074 | 100% |
| volume_A3 | 63.24–70.52 | 67.09 | 100% |
| n_atoms | 8–8 | 8 | 100% |
| ehull_pred_eV_per_atom | 2.386–2.941 | 2.643 | 100% |
| curie_T_pred_K | 326.2–539.5 | 425.8 | 100% |
| moment_pred_uB_per_cell | -0.011–7.145 | 3.043 | 100% |
| experimental_Tc_K | 586–586 | 586 | 25% |
| experimental_Ms_Am2_per_kg | 15.5–15.5 | 15.5 | 25% |
| curie_T_pred_minus_exp_K | 92.5–92.5 | 92.5 | 25% |
| gate1_composition_ok | — | — | 0% |
| gate1_symmetry_ok | — | — |
| 0% |
| gate2_magnetic_ok | — | — | 0% |
| anchor | 2 distinct | — | 100% |