Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -441.8209 eV; energy change = -343.0575 eV; symmetry: P1 → P1

8 generated crystal structures for the chemical system Fe-W-B

Phonon band structure (supercell [3, 3, 3], Δ=0.01 Å); imaginary modes detected; min freq = -12.15 THz

Phase diagram of Nb6FeW; eabovehull: 0.030840 eV/atom; predicted_stable: False

22 meV above the hull

Supercell 3x3x3 of FeW3 (Space group: P4/nmm, 432 symmetry operations)

58 meV above the hull

An experimental 3D visualization to show the energy landscape of a ternary inter-metallic system, modeled after the classic compositional phase diagram. Consists of 858 source compounds generated by ggen.

OMatG predicted LiMnO4 crystal (space group: P1 #1, crystal system: triclinic)

Supercell 3x3x3 of Fe12BW4 (Space group: P4/mmm, 432 symmetry operations)

Phase diagram of Fe12BW4; eabovehull: 0.103858 eV/atom; predicted_stable: False

Phonon band structure (supercell [3, 3, 3], Δ=0.01 Å); imaginary modes detected; min freq = -5.24 THz

73 meV above the hull

81 meV above the hull

Phase diagram of Fe5W2; eabovehull: 0.073006 eV/atom; predicted_stable: False

Phonon band structure (supercell [3, 3, 3], Δ=0.01 Å); imaginary modes detected; min freq = -6.72 THz

Supercell 3x3x3 of Fe5W2 (Space group: P6/mmm, 648 symmetry operations)