FeCoBi (space group: P3m1 #156, crystal system: trigonal, point group: 3m)

Supercell 4x4x4 of Fe3Ni9B4 (Space group: P1, 64 symmetry operations)

YouTube clip from https://youtu.be/Iw81rptxkc?si=4OylYw59-1luNTG (28:00 - 29:00)

Supercell 3x3x3 of Fe6BiSe3 (Space group: P4mm, 216 symmetry operations)

Phase diagram of Fe6BiSe3; eabovehull: 0.186839 eV/atom; predicted_stable: False

Phonon band structure (supercell [3, 3, 3], Δ=0.01 Å); imaginary modes detected; min freq = -0.99 THz

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