Fe16N2 (Space group: I4/mmm #139, Crystal system: tetragonal, Point group: 4/mmm)

4 generated crystal structures for the chemical system Y-Ba-Cu-O

Phase diagram of TiO2; e_above_hull: 0.003695 eV/atom; predicted_stable: False

Phase diagram of Fe4Bi5S3; e_above_hull: 0.345894 eV/atom; predicted_stable: False

Phase diagram of Fe3GeH; e_above_hull: 0.015549 eV/atom; predicted_stable: False

Phase diagram of FeBiS2; e_above_hull: 0.136538 eV/atom; predicted_stable: False

Supercell 3x3x3 of Fe3GeH (Space group: Pm-3m, 1296 symmetry operations)

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -32.9520 eV; energy change = 0.0000 eV; symmetry: Pm-3m → Pm-3m

Supercell 3x3x3 of Fe3Ir (Space group: R-3m, 972 symmetry operations)

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -100.8543 eV; energy change = 0.0000 eV; symmetry: R-3m → R-3m

4 generated crystal structures with magnetic density 0.15

Supercell 4x4x4 of FeBiS2 (Space group: P2_1/m, 256 symmetry operations)

Supercell 2x2x2 of FeBiS2 (Space group: P2_1/m, 32 symmetry operations)

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -42.9355 eV; energy change = -0.1362 eV; symmetry: P2_1/m → P2_1/m

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -193.6525 eV; energy change = -0.7593 eV; symmetry: R3 → R3

Generated crystal structures for Fe-Bi-S - with corrected symmetry