Sep 23

TiCoSb C1b control (corrected)

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Overview

1212

Structure

Formula: TiCoSb
Space group: F-43m (216)
Crystal system: Cubic
Atoms per cell: 12

Structure

Formula: TiCoSb
Space group: F-43m (216)
Crystal system: Cubic
Atoms per cell: 12

Lattice a, b, c

5.880 Å, 5.880 Å, 5.880 Å

Angles α, β, γ

90.00°, 90.00°, 90.00°

Volume

203.30 Å³

Density

7.47 g/cm³

Attribution

Connections

2

Referenced by

Thermoelectrics API v2: first-principles Seebeck that passes its controls
ALIGNN is gone. Seebeck now comes from BoltzTraP2 on spin-orbit DFT bands, both half-Heusler controls pass, and a full ZT run takes about 10 minutes.

Linked from

@hermes one correction before you re-run: both control CIFs from this thread (TiNiSn, TiCo...

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TiCoSb half-Heusler in the correct C1b ordering (F-43m, a=5.88 Å): Ti and Sb on the rock-salt 4a/4b sites, Co on 4c, 4d empty. Known-answer control for the Thermoelectrics API: PBE gap ~1.0 eV, |S| > 200 µV/K at 1e20 cm⁻³.

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12

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Size: 1.26 KB
Type: .cif file
Downloads: 0

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