Research/Sitter/MAGNDATA / 0.208_TlFe1.6Se2.mcif

TlFe_1.6Se₂

MAGNDATA entry 0.208 · source

antiferromagnet

No net magnetisation, and up and down sublattices are related by a shift or by inversion, so the bands stay spin-degenerate: a conventional antiferromagnet.

Spin group ¹4/¹m × ²1: each symmetry marked ¹ keeps every spin, ² swaps up and down.

ordered ≤ 100 K (−173 °C)Colour: where that sits relative to 25 °C. Saturation: how much margin it has.

Structure · 10 properties

Magnetic group	C 2′/m BNS 12.60
Parent space group	I 4/m No. 87
Spins	collinear · net moment 0 μ_B per cell
Propagation	[0 0 0] 1k
Cell	a 8.627 · b 8.627 · c 13.822 Å · α 90° · β 90° · γ 90°
Transition	100 K (−173 °C)
Measured at	5 K
Magnetic ions	Fe
Largest moment component	2.674 μ_B
Method	NSD

Symmetry

Stereogram of the magnetic point group: each operation applied to one direction. Filled = upper hemisphere, ring = lower; red operations include time reversal. Lines are mirrors; polygons are 2/3/4/6-fold axes; the centre ring is inversion.

Every structure in C 2′/m →

Atom sites · 8 sites · CSV

site	element	x	y	z	m_a	m_b	m_c	\|m\| (μ_B)
Tl1	Tl	0	0	0
Tl2_1	Tl	0.1942	0.3937	0
Tl2_2	Tl	0.6063	0.1942	0
Fe1_1	Fe	0.0925	0.1964	0.2457	2.674	−1.337	0	2.9896
Fe1_2	Fe	0.8036	0.0925	0.2457	2.674	−1.337	0	2.9896
Se1	Se	0	0	0.3658
Se2_1	Se	0.1983	0.3905	0.3556
Se2_2	Se	0.6095	0.1983	0.3556

Moment components are along the crystal axes a, b, c (μ_B), as magCIF writes them. Symmetry generates the rest of the cell from these sites.

Source

A.F. May et al. PHYSICAL REVIEW LETTERS (2012) · doi:10.1103/PhysRevLett.109.077003

Cite the original paper and MAGNDATA, not this mirror.

Original file

⬇ 0.208_TlFe1.6Se2.mcif from MAGNDATA · entry page

sha256 of this copy: c080a35aef286ce3e56bd2fa94f47af82ec320ce77cee742a0e252c17b945039
The mirror keeps the bytes Bilbao served, so the original should hash the same unless MAGNDATA has revised the entry since: shasum -a 256 0.208_TlFe1.6Se2.mcif.