PtPd high-entropy-alloy explorer

FCC & BCC

Face-centred cubic and body-centred cubic: the two candidate bulk crystal structures evaluated for every composition.

Preferred phase

The structure with the lower ANN-predicted formation energy. It is a screening assignment, not proof of the phase formed experimentally.

Near-degenerate

The predicted FCC and BCC energies differ by no more than 1.0 kJ mol⁻¹ f.u.⁻¹, so neither structure is clearly preferred.

Formation energy

Energy relative to elemental references. A more negative value is generally more favourable in this bulk-screening comparison, but does not prove synthesizability or operating stability.

ANN prediction vs DFT

ANN values are model predictions across 9,139 records. DFT values are KKR-CPA calculations from the supplied 680-composition pool.

Phase gap

The absolute energy difference |E(BCC) − E(FCC)|. A smaller value means stronger competition between the two structures.

Units: formation energy and phase gap, kJ mol⁻¹ f.u.⁻¹; lattice parameter, Bohr (1 Bohr ≈ 0.529 Å); density, g cm⁻³; melting point, K.