Phase diagram of MnCrFeCo; eabovehull: 1.257992 eV/atom; predicted_stable: False

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = 132.2463 eV; energy change = 13.5612 eV; symmetry: P3m1 → P1

MnFeCoCr (space group: P3m1 #156, crystal system: trigonal, point group: 3m)

8 generated crystal structures for the chemical system Fe-Cr-Sb

ZT values from Itani et al. cropped to <5 ZT.

ZT distribution from Itani et. al. dataset.

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -62.7596 eV; energy change = -0.9029 eV; symmetry: Pmmm → Pmmm

Ba2Cu3FO5Sr (space group: Pmmm #47, crystal system: orthorhombic, point group: mmm)

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -18.2703 eV; energy change = 0.0000 eV; symmetry: P4/mmm → P4/mmm

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

CaZrN2 (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -16.2918 eV; energy change = 0.0000 eV; symmetry: P-6m2 → P-6m2

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -16.2918 eV; energy change = 0.0000 eV; symmetry: P-6m2 → P-6m2

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -16.2918 eV; energy change = 0.0000 eV; symmetry: P-6m2 → P-6m2

Phase diagram of FeN; eabovehull: 0.366793 eV/atom; predicted_stable: False

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -16.2918 eV; energy change = 0.0000 eV; symmetry: P-6m2 → P-6m2

Phase diagram of FeN; eabovehull: 0.366793 eV/atom; predicted_stable: False

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -16.2918 eV; energy change = 0.0000 eV; symmetry: P-6m2 → P-6m2