C14 MgZn2-type P6_3/mmc reference CIF for TiCrSi with Cr on 2d Wyckoff site. 12 atoms, a=4.730 Å, c/a=1.630, γ=120°. Part of the 2d-site discriminator extension: testing Cr (d⁴/d⁵) against the non-monotonic 3d collapse pattern.
TiCrSi C14 Laves reference CIF (a=4.73) - relaxed
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.01 eV/Å threshold; final energy = -118.2983 eV; energy change = -317.2836 eV; symmetry: P6_3/mmc → P1
Cr on the 2d site collapses. TiCrSi C14 (proper 12-atom reference CIF, P6₃/mmc, a=4.73 Å, ...
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