{ "campaign": "Co-free TCTP-TCSP p1/3 k4 variants", "created_utc": "2026-08-17T04:51:33+00:00", "scaffold": { "space_group": "P2/m", "atoms_per_cell": 14, "sites": "6 TM1 + 4 TM2 + 4 B (B2C2 variants: 2B+2C)" }, "reference_assets": { "Fe6B4Co4_relaxed": "98ee3c89-33a5-4dd1-a5fd-9732b6d7148c", "Fe6B2C2Co4_relaxed": "24822ea2-0ca1-4579-b868-27962342c711", "Fe5W1B4Co4_relaxed": "d2096d95-aa31-4d6f-a55e-c66b8dd36b1c" }, "routes": { "orb_v3_relax": "d040d3b6-faad-40cf-9d7c-999a5c769ed8", "chgnet_magmom": "d1fdf6d1-2b35-47af-956f-1b83c2fca036", "convex_hull": "75fe7f4b-22f5-4883-aa1d-378fd42da47c" }, "variants": { "Fe6B2C2Ni4": { "sub": "Co4 -> Ni4 in Fe6B2C2Co4", "prerelax_file_id": "d3db0444-7431-42ed-b6cb-fca4d53c07b7", "local_cif": "projects/permanent-magnets/cobalt_free/Fe6B2C2Ni4_prerelax.cif", "orb_relax_action_id": "01a00e0f-d8b4-76ca-882a-4c2311c391d3", "status": "complete", "relaxed_file_id": "8f5aa0fb-864e-4895-b432-941ebffc0453", "chgnet_action_id": "01a00e11-0bb9-7858-8e00-e8684fa09a8f", "hull_action_id": "01a00e11-0e1c-7506-a17b-44626456bcfb", "hull_phase_diagram_file_id": "a047a228-6cec-4601-8df4-f3ff6d5a5937", "orb_final_energy_eV": -104.557, "orb_symmetry": "Pm -> Pm", "chgnet_Ms_T": 1.0093, "chgnet_net_moment_uB_cell": 11.314, "chgnet_note": "Ni moments ~0.06 uB (magnetically dead); Fe carries the moment", "e_above_hull_eV_atom": 0.2463, "decomposition": "C + Fe2B + FeNi + FeNi3" }, "Fe10B2C2": { "sub": "Co4 -> Fe4 in Fe6B2C2Co4", "prerelax_file_id": "3f3bd08b-2fb0-4e1b-b781-8cfbdef5e839", "local_cif": "projects/permanent-magnets/cobalt_free/Fe10B2C2_prerelax.cif", "orb_relax_action_id": "01a00e0f-d952-7859-8736-1139f5bfaf67", "status": "complete", "relaxed_file_id": "34e6557d-b647-4455-8913-35c05c6e21f0", "chgnet_action_id": "01a00e11-0c41-7e0d-a5b5-f262dc3178c4", "hull_action_id": "01a00e11-0e98-7fca-94f3-ff8cd3e65937", "hull_phase_diagram_file_id": "f2c753d4-b33c-42eb-b15a-6e4c7145e55c", "orb_final_energy_eV": -115.6669, "orb_symmetry": "Pm -> Pm", "chgnet_Ms_T": 1.8427, "chgnet_net_moment_uB_cell": 21.054, "chgnet_note": "sublattice Fe (ex-Co) moments ~2.5-2.6 uB; best Ms of the batch", "e_above_hull_eV_atom": 0.1732, "decomposition": "C + Fe + Fe2B" }, "Fe5W1B4Ni4": { "sub": "Co4 -> Ni4 in Fe5W1B4Co4 (W retained)", "prerelax_file_id": "cfd77bff-fedb-480d-be5a-ab9b06b4c0bc", "local_cif": "projects/permanent-magnets/cobalt_free/Fe5W1B4Ni4_prerelax.cif", "orb_relax_action_id": "01a00e0f-d9be-7c72-bc0f-e2a806ff05ba", "status": "complete", "relaxed_file_id": "6aae71b8-054d-4116-9fb8-be9196163b87", "chgnet_action_id": "01a00e11-b3f7-751d-bb32-1223ef5b47b9", "hull_action_id": "01a00e11-b565-7330-b5a8-3b89ec751b21", "orb_relax_action_id_retry": "01a00e11-0b24-7faa-a97f-e2e634d18cd5", "orb_relax_first_attempt_error": "403 otp_expired (transient), retried successfully", "hull_phase_diagram_file_id": "32243913-99f8-4980-873c-1b2fdc2b46f9", "orb_final_energy_eV": -107.2385, "orb_symmetry": "Pm -> Pm", "chgnet_Ms_T": 0.8716, "chgnet_net_moment_uB_cell": 10.317, "chgnet_note": "Ni moments ~0.05-0.07 uB; Fe ~1.5-2.2 uB; W ~0.02 uB. Density 8.92 g/cm3 hurts Ms per mass", "e_above_hull_eV_atom": 0.1397, "decomposition": "Fe2B + Ni3B + FeNi3 + Ni(BW)2" }, "Fe6B2C2Mn4": { "sub": "Co4 -> Mn4 in Fe6B2C2Co4", "prerelax_file_id": "77891adb-bcc7-4d6e-91f8-1e79f1e70d50", "local_cif": "projects/permanent-magnets/cobalt_free/Fe6B2C2Mn4_prerelax.cif", "orb_relax_action_id": "01a00e0f-da2e-761c-bf55-33c164c04d24", "status": "complete", "relaxed_file_id": "afb89ef9-6e71-42de-9f3a-a22817b8dbd4", "chgnet_action_id": "01a00e11-0cbb-7a2f-9032-423739d08118", "hull_action_id": "01a00e11-0f07-7053-9695-65851bcb57ed", "hull_phase_diagram_file_id": "6b137527-a5c7-4848-8da0-0774d9a6ea31", "orb_final_energy_eV": -118.1448, "orb_symmetry": "Pm -> Pm", "chgnet_Ms_T": 1.3449, "chgnet_net_moment_uB_cell": 15.323, "chgnet_note": "Mn moments 2.0-2.4 uB as hoped, but Fe sublattice suppressed to 0.7-1.4 uB", "e_above_hull_eV_atom": 0.2336, "decomposition": "C + Fe + Fe2B + Mn23C6" }, "Fe10B4": { "sub": "Co4 -> Fe4 in Fe6B4Co4", "prerelax_file_id": "e37b276a-a222-4164-9435-528ab9d0b91f", "local_cif": "projects/permanent-magnets/cobalt_free/Fe10B4_prerelax.cif", "orb_relax_action_id": "01a00e0f-daaa-7fb9-859d-197bb432236f", "status": "complete", "relaxed_file_id": "52717c4f-ff00-46e1-ae1e-816e893b7025", "chgnet_action_id": "01a00e11-0d30-77ee-9956-7c87aea794cc", "hull_action_id": "01a00e11-0f95-74f5-b476-4b33f1e7ca93", "hull_phase_diagram_file_id": "cea9719d-83b6-4ae6-945f-3bc0157e6ad5", "orb_final_energy_eV": -114.1315, "orb_symmetry": "P2/m -> P2/m (symmetry retained)", "chgnet_Ms_T": 1.8414, "chgnet_net_moment_uB_cell": 21.301, "chgnet_note": "ex-Co Fe sites ~2.5-2.6 uB; only variant to keep P2/m", "e_above_hull_eV_atom": 0.0613, "decomposition": "Fe + Fe2B (closest to hull of all 6)" }, "Fe6B2C2Fe2Ni2": { "sub": "Co4 -> Fe2Ni2 in Fe6B2C2Co4 (max-separated pairing ~3.9 A)", "prerelax_file_id": "fd031dfa-810a-42e2-8d72-7a90e67f109b", "local_cif": "projects/permanent-magnets/cobalt_free/Fe6B2C2Fe2Ni2_prerelax.cif", "orb_relax_action_id": "01a00e0f-db1c-7d44-8c78-49871d37c323", "status": "complete", "relaxed_file_id": "3cef21ee-61a8-4c10-9793-9093b666920d", "chgnet_action_id": "01a00e11-0da0-7456-8794-b1140ef11d00", "hull_action_id": "01a00e11-100b-7a80-b133-d54758cb45d8", "hull_phase_diagram_file_id": "03d133d1-a7b4-4ded-90b4-ddef5780b717", "orb_final_energy_eV": -110.0736, "orb_symmetry": "Pm -> Pm", "chgnet_Ms_T": 1.4441, "chgnet_net_moment_uB_cell": 16.292, "chgnet_note": "Fe on Co-sublattice ~2.5 uB, Ni ~0.06 uB; interpolates between Ni4 and Fe4 endmembers", "e_above_hull_eV_atom": 0.2161, "decomposition": "C + Fe + Fe2B + FeNi" } } }