Jul 10

Li3ScF6_P-3m1

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Overview

66

Structure

Formula: Li₃ScF₆
Space group: P-31m (162)
Crystal system: Trigonal
Atoms per cell: 10

Structure

Formula: Li₃ScF₆
Space group: P-31m (162)
Crystal system: Trigonal
Atoms per cell: 10

Lattice a, b, c

5.061 Å, 5.061 Å, 5.024 Å

Angles α, β, γ

90.00°, 90.00°, 120.00°

Volume

111.46 Å³

Density

2.68 g/cm³

Attribution

Connections

4

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Available for this file

Cycle 19: Li3ScF6 halide solid-state electrolyte structure from Dallakyan et al. (J. Energy Chem. 2026). P-3m1 prototype, ICSD-anchored from Li3CoF6 template.

ARR license

6

Stats

Size: 1.14 KB
Type: .cif file
Downloads: 0

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46

Connections

4

Derived assets

Included in datasets

CIF calculated properties
Long-form calculated properties extracted from successful route actions that used each CIF as an input. Columns fileid / actionid / route_id are Ouro references.

Linked from

Li₃MX₆ solid-state electrolytes under MLIP relaxation: Dallakyan et al. through Ouro routes
Orb v3 relaxation and MP convex hull validation of 5 Li₃MX₆ halide solid-state electrolytes from Dallakyan et al. (J. Energy Chemistry 2026). All structures preserved P-31m symmetry under MLIP relaxation; all metastable within 0.135 eV/atom of convex hull.

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