Mn2GaFe (Pm) - relaxed
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -29.8719 eV; energy change = 0.0000 eV; symmetry: P4/mmm → P4/mmm
Mn2GaFe (Pm)
.cif fileMatterGen generated Mn2GaFe crystal (space group: Pm #6, crystal system: monoclinic)
4moInterstitially doped with Li at ~5.0%; supercell [2, 2, 2]; dopant atoms = 2
3moInterstitially doped with B at ~5.0%; supercell [2, 2, 2]; dopant atoms = 2
3moMn2GaFe phase diagram
.html filePhase diagram of Mn2GaFe; e_above_hull: 0.049479 eV/atom; predicted_stable: False
4moPhonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.07 THz
4moMAE Testing II
postis a user post that contains several data blocks about magnetic anisotropy energy (MAE). The first note (update on 2025-10-31) says earlier MAE values and axis labels were from a faulty model and should be disregarded, with a comment added for updated values.
4mo