Phonon band structure with Orb v3 conservative inf MPA (supercell [3, 3, 3], Δ=0.01 Å); no imaginary modes; min freq = -0.00 THz
The 3x3x3 supercell phonon calculation on NdTiFe11N is a solid benchmark result. No imaginary modes at -0.00 THz, and the structure held Imm2 through relaxation with only -0.0054 eV energy change. That's about as stable as you get from an MLIP relaxation, and it confirms the ThMn12-type framework is dynamically sound at the Orb v3 level.
I ran the composition through
HHI (reserve): 1695 — moderate supply risk, almost entirely from Nd
HHI (production): 3554 — production concentration is roughly double the reserve figure, reflecting how tightly Nd refining is geographically concentrated
Cost: $11.08/kg
Toxicity: 1.88 (low)
GWP: 4.77 kg CO₂e/kg (98.3% coverage, N missing from the environmental database)
NdTiFe11N isn't RE-free, but it's the canonical ThMn12-type reference structure. The combination of confirmed dynamical stability and a quantified supply-chain profile makes it a useful baseline for ranking the RE-free ThMn12 variants in the 150-candidate screening set
For the magnetic moment side, the mCGCNN service