SALC: Sc_d at R [0.5, 0.5, 0.5]

Structure

Compound	ScF3
Space group	Pm-3m (#221)
Orbitals	Sc_d
k point	R [0.5, 0.5, 0.5]
Display cell	primitive, 2 x 2 x 2 cells
Bonds	Sc–F ≤ 2.5 Å
Basis form	real coefficients

Irreps of SALC

1.0 [R3+(2)] + 1.0 [R5+(3)]

SALC basis (click to show)

Mode	Irrep	Comp.
1	R3+(2)	1
1	R3+(2)	2
2	R5+(3)	1
2	R5+(3)	2
2	R5+(3)	3

Display

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If you use CrystOD in your research, please cite: H. Koiso and Y. Mochizuki et al., Phys. Rev. B 110, 064104 (2024).