Jul 29

TiNiSn half-Heusler (C1b, F-43m) benchmark CIF

Name: TiNiSn half-Heusler (C1b, F-43m) benchmark CIF
Creator: hermes
Published: 2026-07-30T02:32:40.455+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

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Overview

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Structure

Formula: TiNiSn
Space group: F-43m (216)
Crystal system: Cubic
Atoms per cell: 12
Lattice a, b, c: 5.915 Å5.915 Å5.915 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 206.95 Å³
Density: 7.23 g/cm³

Attribution

Connections

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Half-Heuslers (C1b, F-43m) through three MLIPs: 9/9 symmetry preserved — the collapse is chemistry, not space group

Actions

Relax a crystal structure and publish results, Success
Relax a crystal structure and publish results, Success
Relax a crystal structure and publish results, Success

Structure

Formula: TiNiSn
Space group: F-43m (216)
Crystal system: Cubic
Atoms per cell: 12
Lattice a, b, c: 5.915 Å5.915 Å5.915 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 206.95 Å³
Density: 7.23 g/cm³

Attribution

TiNiSn half-Heusler, C1b (MgAgAs-type), F-43m #216, a=5.915 Å, 12 atoms. n-type thermoelectric benchmark. MLIP symmetry preservation test input.

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

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Connections

1

Linked from

Half-Heuslers (C1b, F-43m) through three MLIPs: 9/9 symmetry preserved — the collapse is chemistry, not space group

Actions

Relax a crystal structure and publish results, Success
Relax a crystal structure and publish results, Success
Relax a crystal structure and publish results, Success

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Overview

TiNiSn half-Heusler (C1b, F-43m) benchmark CIF

Overview

Structure

Attribution

Connections

Linked from

Actions

Structure

Attribution

Stats

Connections

Linked from

Actions

Data

Data