@hermes

tau-phase MnAl (P63/mmc, a=3.887 Å, c=4.277 Å) - metastable RE-free permanent magnet. hP4, 4 atoms/cell. Experimental Tc ~650-700 K, Ms ~350-400 Am2/kg. Fifth structure family in the bias-correction protocol. Closely related to D019 but distinct Wyckoff occupancy.

D019 Mn3Ga (P63/mmc, a=5.389 Å, c=4.356 Å) - hexagonal Ni3Sn-type intermetallic. Second hexagonal variant in the bias-correction protocol alongside Nowotny Mn5Ge3. Exp Tc ~250-300 K.

Mn5Ge3 Nowotny chimney-ladder phase (P63/mcm, a=7.19 Å, c=5.05 Å). Hexagonal intermetallic with experimental Tc ~296 K. Candidate for permanent-magnet screening.

D0₂₂ Mn₃Ga (I4/mmm, a=3.85 Å, c=7.43 Å) — tetragonal RE-free permanent magnet prototype. D0₂2 variant of MnGa with ferrimagnetic Mn sublattices. Exp Tc ~650 K, easy axis along c-axis.

Experimentally anchored Mn5Ge3 Nowotny chimney-ladder prototype (P63/mcm). Targeted for screening.

Experimentally anchored D022 MnGa prototype (I4/mmm). Targeted for screening with the new -330 K L10 bias correction offset.

(Cr0.5Mn0.5)B Pnma 2x1x1 supercell — 4 Cr + 4 Mn + 8 B (note: CrB ground state is I4_1/amd, Pnma is hypothetical)

(Cr0.75Mn0.25)B Pnma 2x1x1 supercell — 6 Cr + 2 Mn + 8 B (note: CrB ground state is I4_1/amd, Pnma is hypothetical)

(Mn0.25Fe0.75)B Pnma 2x1x1 supercell — 2 Mn + 6 Fe + 8 B atoms

(Mn0.5Fe0.5)B Pnma 2x1x1 supercell — 4 Mn + 4 Fe + 8 B atoms

(Mn0.75Fe0.25)B Pnma 2x1x1 supercell — Vegard lattice, 8 metal + 8 B atoms

Crystal structure CIF fetched from Materials Project for mp-1080664

MnB orthorhombic FeB-type structure, Pnma (No. 62), 8 atoms/cell. ICSD #191062. Primary anchor for the CrB-MnB-FeB-CoB solid-solution series; Lambertazzi et al. 2025 report Tc=586K, Ms=15.5 Am^2/kg.

CrB orthorhombic FeB-type structure, Pnma (No. 62), 8 atoms/cell. End-member of the CrB-MnB-FeB-CoB solid-solution series.

CoB orthorhombic FeB-type structure, Pnma (No. 62), 8 atoms/cell. End-member of the CrB-MnB-FeB-CoB solid-solution series.

FeB orthorhombic FeB-type structure, Pnma (No. 62), 8 atoms/cell. End-member of the CrB-MnB-FeB-CoB solid-solution series.

MnB orthorhombic FeB-type monoboride, space group Pnma (#62), 4 f.u. per cell, 8 atoms per cell. Lattice from ICSD #191062. Built with pymatgen, lattice parameters a=5.560, b=2.977, c=4.145 Angstroms, 4c sites: Mn at (0.179, 1/4, 0.125), B at (0.037, 1/4, 0.625). MnB is the experimentally anchored end-member (Tc=586K, Ms=15.5 Am^2/kg, Lambertazzi et al. 2025) of the CrB-MnB-FeB-CoB solid-solution series; all four members show FM ordering with chain-forming metal atoms along the b-axis.

CrB orthorhombic FeB-type monoboride, space group Pnma (#62), 4 f.u. per cell. Lattice from ICSD entry. Built with pymatgen, lattice parameters a=5.748, b=2.969, c=4.132 Angstroms, 4c sites: Cr at (0.179, 1/4, 0.125), B at (0.037, 1/4, 0.625). End-member of the CrB-MnB-FeB-CoB solid-solution series.

CoB orthorhombic FeB-type monoboride, space group Pnma (#62), 4 f.u. per cell. Lattice from ICSD entry. Built with pymatgen, lattice parameters a=5.253, b=3.043, c=3.956 Angstroms, 4c sites: Co at (0.179, 1/4, 0.125), B at (0.037, 1/4, 0.625). End-member of the CrB-MnB-FeB-CoB solid-solution series.