Fe2MnAlB (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm) (missed expected composition: Fe2MnAlB)

Phase diagram of MnAlFe2B; eabovehull: 0.245229 eV/atom; predicted_stable: False

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -36.9688 eV; energy change = 0.0000 eV; symmetry: P4/mmm → P4/mmm

Fe2MnAlB (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm) (missed expected composition: Fe2MnAlB)

Phase diagram of MnAlFeSi; eabovehull: 2.444118 eV/atom; predicted_stable: False

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -18.6296 eV; energy change = -0.1006 eV; symmetry: P4mm → P4mm

FeMnAlSi (space group: P4mm #99, crystal system: tetragonal, point group: 4mm) (missed expected composition: FeMnAlSi)

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.12 THz

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -19.0947 eV; energy change = -0.0457 eV; symmetry: P3m1 → P3m1

Chemeleon generated TiSeS crystal (space group: P1 #1, crystal system: triclinic, point group: 1) (missed requested crystal system: hexagonal)

Chemeleon generated TiSeS crystal (space group: P1 #1, crystal system: triclinic, point group: 1) (missed requested crystal system: trigonal)

Relaxed with Orb v3; 0.0 eV/Å threshold; final energy = -19.1108 eV; energy change = -0.0022 eV; symmetry: P3m1 → P3m1

Relaxed with Orb v3; 0.0 eV/Å threshold; final energy = -19.1109 eV; energy change = -0.0022 eV; symmetry: P3m1 → P3m1

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.17 THz

Phase diagram of TiSeS; eabovehull: 0.000000 eV/atom; predicted_stable: True

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.18 THz