Fe2MnB (space group: Pmmm #47, crystal system: orthorhombic, point group: mmm) (missed expected composition: Fe2MnB)
Phase diagram of AlFe5B2; e_above_hull: 0.242881 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -59.9518 eV; energy change = -0.5935 eV; symmetry: P4/mmm → P4/mmm
Fe5AlB2 (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm) (missed expected composition: Fe5AlB2)
Phase diagram of GaFe3; e_above_hull: 0.253363 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -27.8844 eV; energy change = -0.0108 eV; symmetry: P-6m2 → P-6m2
Fe3Ga (space group: P-6m2 #187, crystal system: hexagonal, point group: -6m2) (missed expected composition: Fe3Ga)
Phase diagram of Fe5SiB2; e_above_hull: 0.376493 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -60.9533 eV; energy change = -0.0144 eV; symmetry: P4/mmm → P4/mmm
Fe5SiB2 (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)
Phase diagram of Fe3B; e_above_hull: 0.228978 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -32.0473 eV; energy change = -0.0036 eV; symmetry: P-6m2 → P-6m2
Fe3B (space group: P-6m2 #187, crystal system: hexagonal, point group: -6m2)
Phase diagram of Fe2B; e_above_hull: 0.334326 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -23.5281 eV; energy change = -0.0667 eV; symmetry: P-3m1 → P-3m1
Fe2B (space group: P-3m1 #164, crystal system: trigonal, point group: -3m)
Phase diagram of Fe2B; e_above_hull: 0.334312 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -23.5281 eV; energy change = -0.0668 eV; symmetry: P-3m1 → P-3m1
Fe2B (space group: P-3m1 #164, crystal system: trigonal, point group: -3m)
Phase diagram of AlFe3Ni; e_above_hull: 1.195107 eV/atom; predicted_stable: False