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  • MAE Testing II
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MAE Testing II

gen_4 FeCoGa - relaxed

.cif file

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -27.4767 eV; energy change = -0.0010 eV; symmetry: P4mm → P4mm

3mo
  • Magnetic density: 0.122511

  • 0.066 eV/atom above hull

  • No imaginary modes

  • Number of atoms in the cell: 4

  • Easy axis y: -8085.064189 eV (θ=90.0°, φ=90.0°)

  • Hard axis z: -8085.064163 eV (θ=0.0°, φ=0.0°)

  • ΔMAE (hard-easy): 0.025787 meV


MnGaFe2 (Pmm2) - relaxed

.cif file

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -29.1189 eV; energy change = -0.0148 eV; symmetry: Pmm2 → Pmm2

3mo
  • Good properties all around, need to check MAE

  • Number of atoms in the cell: 4

  • Easy axis y: -8151.389433 eV (θ=90.0°, φ=90.0°)

  • Hard axis z: -8151.389422 eV (θ=0.0°, φ=0.0°)

  • ΔMAE (hard-easy): 0.010928 meV


Mn2GaFe (Pm) - relaxed

.cif file

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -29.8719 eV; energy change = 0.0000 eV; symmetry: P4/mmm → P4/mmm

3mo
  • Good properties, need to check MAE

  • Number of atoms in the cell: 4

  • Easy axis y: -8353.184698 eV (θ=90.0°, φ=90.0°)

  • Hard axis z: -8353.184681 eV (θ=0.0°, φ=0.0°)

  • ΔMAE (hard-easy): 0.016470 meV


Mn2GaFeN (P4/mmm) - relaxed

.cif file

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -39.1793 eV; energy change = 0.0000 eV; symmetry: P4/mmm → P4/mmm

3mo
  • Number of atoms in the cell: 5

  • Easy axis y: -8855.695232 eV (θ=90.0°, φ=90.0°)

  • Hard axis z: -8855.695223 eV (θ=0.0°, φ=0.0°)

  • ΔMAE (hard-easy): 0.008708 meV


MnFe4CoSi2 (P-4m2) - relaxed

.cif file

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -63.4879 eV; energy change = -0.0030 eV; symmetry: P-4m2 → P-4m2

3mo
  • Number of atoms in the cell: 8

  • Easy axis z: -14656.866015 eV (θ=0.0°, φ=0.0°)

  • Hard axis x: -14656.865999 eV (θ=90.0°, φ=0.0°)

  • ΔMAE (hard-easy): 0.015791 meV


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    1 reference
    • Tree Searching Conclusions (1st Iteration)

      post

      Findings from the first pass at tree searching

      3mo