@ mmoderwell

Fe14Bi2S (auto-selected SG: P6/m #175, calculated SG: P31m #157, optimized: 157 steps, cell relaxed (isotropic))

Fe14Bi2S (P1) 2

Fe14Bi2S (auto-selected SG: P6mm #183, calculated SG: P1 #1, optimized: 213 steps, cell relaxed (isotropic))

Fe14Bi2S (P1) 1

Fe14Bi2S (auto-selected SG: P6/mmm #191, calculated SG: P1 #1, optimized: 400 steps, cell relaxed (isotropic))

FeBiS (P3m1)

FeBiS (auto-selected SG: P3 #143, calculated SG: P3m1 #156, optimized: 20 steps, cell relaxed (isotropic))

FeBiS (P4/mmm)

FeBiS (auto-selected SG: Pmmm #47, calculated SG: P4/mmm #123, optimized: 13 steps, cell relaxed (isotropic))

FeBiS (P6mm)

FeBiS (auto-selected space group: P6mm #183)

Mn10Fe2C (P4/mmm) - relaxed

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -116.6146 eV; energy change = -30.8490 eV; symmetry: P4/mmm → P1

Mn10Fe2C (P4/mmm)

Crystal from description (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)

GaFe2Co (Pmm2) 2

Crystal from description (space group: Pmm2 #25, crystal system: orthorhombic, point group: mm2)

Fe16Co8Si4 (Cm) - phonon dispersion

Image file

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.05 THz

Fe12Mn2Bi2 (P6_3/mcm) - relaxed - phonon dispersion

Image file

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -2.46 THz

MnFe6Bi phase diagram 1

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Phase diagram of MnFe6Bi; e_above_hull: 0.392019 eV/atom; predicted_stable: False

Fe12Mn2Bi2 (P6_3/mcm) - relaxed

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -120.9075 eV; energy change = -5.3126 eV; symmetry: P6_3/mcm → C2/m

Fe12Mn2Bi2 (P6_3/mcm) - relaxation animation 1

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -120.9063 eV; energy change = -5.3118 eV; symmetry: P6_3/mcm → C2/m

Fe12Mn2Bi2 (P6_3/mcm) - relaxation animation

Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -116.0608 eV; energy change = -0.4659 eV; symmetry: P6_3/mcm → P6_3/mcm

Fe12Mn2Bi2 (P6_3/mcm)

Fe12Mn2Bi2 (auto-selected space group: P6_3/mcm #193)

Fe6BiNiS (P-6m2) - relaxation animation 1

Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -44.6110 eV; energy change = -0.0702 eV; symmetry: P-6m2 → P-6m2

Fe6BiNiS (P-6m2) - relaxation animation

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -49.8343 eV; energy change = -5.2936 eV; symmetry: P-6m2 → P-6m2

Fe6BiNiS (P-6m2)

Fe6BiNiS (auto-selected space group: P-6m2 #187)

gen_2 FeCoB - relaxed 1

Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -184.6118 eV; energy change = -0.0207 eV; symmetry: Amm2 → Amm2