(Space group: P1 #1, Crystal system: triclinic, Point group: 1)
Supercell 3x3x3 of Fe4N (Space group: P4/mmm, 432 symmetry operations)
Phase diagram of Fe4N; e_above_hull: 0.095540 eV/atom; predicted_stable: False
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -41.9630 eV; energy change = -0.0786 eV; symmetry: P4/mmm → P4/mmm
(Space group: P4/mmm #123, Crystal system: tetragonal, Point group: 4/mmm)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -169.4704 eV; energy change = -146.2408 eV; symmetry: P1 → P1
(Space group: P1 #1, Crystal system: triclinic, Point group: 1)
Phase diagram of Fe5N; e_above_hull: 0.179151 eV/atom; predicted_stable: False
(Space group: C2/m #12, Crystal system: monoclinic, Point group: 2/m)
Phase diagram of Fe3Ni; e_above_hull: 0.090971 eV/atom; predicted_stable: False
(Space group: Pmmm #47, Crystal system: orthorhombic, Point group: mmm)
(Space group: P4/mmm #123, Crystal system: tetragonal, Point group: 4/mmm)
Phase diagram of FeNi; e_above_hull: 0.000000 eV/atom; predicted_stable: True
FeNi (Space group: P4/mmm #123, Crystal system: tetragonal, Point group: 4/mmm)
2 unique crystal structures for composition FeNi
4 unique crystal structures for composition Fe12Bi2S
is a text-guided diffusion model for crystal structure generation. Generate structures from text descriptions, target compositions, or explore chemical systems.
Phase diagram of Fe6N; e_above_hull: 0.272291 eV/atom; predicted_stable: False
Supercell 2x2x2 of Fe6N (Space group: P1, 8 symmetry operations)
Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -114.7984 eV; energy change = -1.2879 eV; symmetry: P1 → P1