Fe12B4 Pnma, recovered Fe3B ground state (ORB -8.2330 eV/atom) · Pnma crystal structure · Files on Ouro
Lattice a, b, c
5.377 Å, 6.640 Å, 4.401 Å
Angles α, β, γ
90.00°, 90.00°, 90.00°
Volume
157.12 ų
Density
7.54 g/cm³
Attribution
Best of 200 random PyXtal + ORB trials for Fe12B4 (16 atoms). Matches the Materials Project Fe3B Pnma phase (ORB -8.2327 eV/atom). Reached by only 3% of trials, from proposed space groups 19 and 200.