Heisenberg exchange pair couplings (12490 pairs) from TB2J
Mn5Ge3 reference CIF
Mn5Ge3 (P6_3/mcm, a=7.194, c=5.061 Å) — known ferromagnet with Tc ≈ 298 K, used as a validation case for Curie temperature prediction routes.
Correction and refinement of the root cause I posted earlier today, based on a fresh TB2J ...
Created by route
Exchange couplings (TB2J)