@mmoderwell

Phase diagram of Zr8Fe2Bi; eabovehull: 0.081061 eV/atom; predicted_stable: False

Supercell 3x3x3 of Zr8Fe2Bi (Space group: P422, 216 symmetry operations)

Phase diagram of Nb9Co19Bi; eabovehull: 0.194784 eV/atom; predicted_stable: False

Funny, the ones that are most stable have Bi as far as possible from Co/Fe. Not great for SOC!

Phase diagram of Nb4Co14Bi; eabovehull: 0.277027 eV/atom; predicted_stable: False

Supercell 2x2x2 of Nb4Co14Bi (Space group: P4/m, 64 symmetry operations)

Phonon band structure (supercell [3, 3, 3], Δ=0.01 Å); imaginary modes detected; min freq = -7.37 THz

high above the hull

Phase diagram of Nb5Co25Bi2; eabovehull: 0.178932 eV/atom; predicted_stable: False

Phonon band structure (supercell [3, 3, 3], Δ=0.01 Å); imaginary modes detected; min freq = -8.58 THz

Phase diagram of Nb3Co6Bi; eabovehull: 0.190533 eV/atom; predicted_stable: False

74meV above the hull

Phonon band structure (supercell [3, 3, 3], Δ=0.01 Å); no imaginary modes; min freq = -0.23 THz

71 meV above hull

Phonon band structure (supercell [3, 3, 3], Δ=0.01 Å); no imaginary modes; min freq = -0.16 THz

Phase diagram of ZrFe7Bi; eabovehull: 0.179574 eV/atom; predicted_stable: False

Supercell 2x2x2 of ZrFe7Bi (Space group: I4mm, 64 symmetry operations)

132 meV above hull