TiNiSn C1b control (corrected) · F-43m crystal structure · Files on Ouro
Overview
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Structure
Formula
TiNiSn
Space group
F-43m (216)
Crystal system
Cubic
Atoms per cell
12
Lattice a, b, c
5.940 Å5.940 Å5.940 Å
Angles α, β, γ
90.00°90.00°90.00°
Volume
209.59 ų
Density
7.14 g/cm³
Attribution
TiNiSn half-Heusler in the correct C1b ordering (F-43m, a=5.94 Å): Ti and Sn on the rock-salt 4a/4b sites, Ni on 4c, 4d empty. Known-answer control for the Thermoelectrics API: PBE gap ~0.45 eV, dynamically stable, |S| > 100 µV/K at 1e20 cm⁻³.