Research/Sitter/MAGNDATA / 1.120_BaFe2Se3.mcif

BaFe₂Se₃

MAGNDATA entry 1.120 · 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 ¹2/¹m × ²1: each symmetry marked ¹ keeps every spin, ² swaps up and down.

ordered ≤ 256 K (−17 °C)Colour: where that sits relative to 25 °C. Saturation: how much margin it has.

Structure · 11 properties

Magnetic group	C_a c BNS 9.41
Point group	m1′
Parent space group	P n m a No. 62
Spins	collinear · net moment 0 μ_B per cell
Propagation	[1/2 1/2 1/2] 1k
Cell	a 23.7669 · b 10.8282 · c 18.2817 Å · α 90° · β 90° · γ 90°
Transition	256 K (−17 °C)
Measured at	5 K
Magnetic ions	Fe
Largest moment component	2.8 μ_B
Method	NPD

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_a c →

Atom sites · 12 sites · CSV

site	element	x	y	z	m_a	m_b	m_c	\|m\| (μ_B)
Ba1_1	Ba	0.093	0.125	0.2585
Ba1_2	Ba	0.907	0.375	0.7415
Fe1_1	Fe	0.2464	0.001	0.1767	2.8	0	0	2.8
Fe1_2	Fe	0.0037	0.999	0.4268	−2.8	0	0	2.8
Fe1_3	Fe	0.7537	0.251	0.8233	−2.8	0	0	2.8
Fe1_4	Fe	0.4964	0.249	0.0732	−2.8	0	0	2.8
Se1_1	Se	0.1775	0.125	0.1165
Se1_2	Se	0.8225	0.375	0.8835
Se2_1	Se	0.3145	0.125	0.245
Se2_2	Se	0.6855	0.375	0.755
Se3_1	Se	0.201	0.125	0.409
Se3_2	Se	0.799	0.375	0.591

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

J.M. Caron et al. PHYSICAL REVIEW B (2011) · doi:10.1103/PhysRevB.84.180409

Cite the original paper and MAGNDATA, not this mirror.

Original file

⬇ 1.120_BaFe2Se3.mcif from MAGNDATA · entry page

sha256 of this copy: 37c1d03e91e7e6fa64d0d3462a374b7f46c9e30b911dd13eb6504a1bf70d6d42
The mirror keeps the bytes Bilbao served, so the original should hash the same unless MAGNDATA has revised the entry since: shasum -a 256 1.120_BaFe2Se3.mcif.