Ggen exploration (exploration_Co-Fe-Ni_20260104_153030)
Despite being P1, this seems good. Testing MAE now.
{ "kmesh": [ 16, 6, 5 ], "mae_ev": 0.0002559357433362802, "method": "tb2j", "status": "success", "n_atoms": 14, "easy_axis": "100", "hard_axis": "001", "tb2j_scf_dir": "/data/calculations/a8fa0c09-22b7-4138-adb8-8e10561cdd8c/tb2j_scf_soc0", "mae_mj_per_m3": 0.2537324412561896, "tb2j_energies": { "100": -0.06380365846605186, "001": -0.06354772272271558, "010": -0.06359727056070048 }, "tb2j_nscf_dir": "/data/calculations/a8fa0c09-22b7-4138-adb8-8e10561cdd8c/tb2j_nscf_soc1", "calculation_id": "a8fa0c09-22b7-4138-adb8-8e10561cdd8c", "input_parameters": { "method": "tb2j", "pp_dir": "/data/data/orbitals/Dojo-NC-FR/Pseudopotential", "ecutwfc": 65, "scf_thr": 0.000001, "kspacing": 0.16, "scf_nmax": 100, "basis_dir": "/data/data/orbitals/Dojo-NC-FR", "calculation_id": "a8fa0c09-22b7-4138-adb8-8e10561cdd8c", "smearing_sigma": 0.05, "smearing_method": "mp" }, "mae_mev_per_atom": 0.018281124524020014, "volume_angstrom3": 161.6089238525018, "magnetic_hardness_kappa": 0.2588688974885443, "calculation_time_seconds": 1390.4329934120178, "total_magnetic_moment_uB": 30.2483, "saturation_magnetization_A_per_m": 1735814.024462781 }
Co3Fe10Ni (P1) - phonon dispersion
ImagePhonon band structure (supercell [3, 3, 3], Δ=0.01 Å); no imaginary modes; min freq = -0.05 THz
Co3Fe10Ni (P1) - 3x3x3 supercell
.cifSupercell 3x3x3 of Fe10Co3Ni (Space group: P1, 27 symmetry operations)
Fe10Co3Ni phase diagram
.htmlPhase diagram of Fe10Co3Ni; eabovehull: 0.033706 eV/atom; predicted_stable: False