Research/Sitter/MAGNDATA / 1.429_BaFe2Se3.mcif

BaFe₂Se₃

MAGNDATA entry 1.429 · 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 ≤ 240 K (−33 °C)Colour: where that sits relative to 25 °C. Saturation: how much margin it has.

Structure · 10 properties

Magnetic group	C_a m BNS 8.36
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 23.7807 · b 10.816 · c 18.275 Å · α 90° · β 90° · γ 90°
Transition	240 K (−33 °C)
Measured at	2 K
Magnetic ions	Fe
Largest moment component	2.1 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 m →

Atom sites · 20 sites · CSV

site	element	x	y	z	m_a	m_b	m_c	\|m\| (μ_B)
Fe1_1	Fe	0.247	0.0007	0.1763	2.1	0	0	2.1
Fe1_2	Fe	0.003	0.4993	0.4263	−2.1	0	0	2.1
Fe1_3	Fe	0.253	0.2507	0.3237	−2.1	0	0	2.1
Fe1_4	Fe	0.497	0.2493	0.0737	−2.1	0	0	2.1
Ba1_1	Ba	0.0926	0.125	0.261
Ba1_2	Ba	0.1574	0.375	0.511
Ba1_3	Ba	0.9074	0.375	0.739
Ba1_4	Ba	0.3426	0.125	0.989
Se1_1	Se	0.1775	0.125	0.1164
Se1_2	Se	0.0725	0.375	0.3664
Se1_3	Se	0.8225	0.375	0.8836
Se1_4	Se	0.4275	0.125	0.1336
Se2_1	Se	0.3152	0.125	0.2452
Se2_2	Se	0.9348	0.375	0.4952
Se2_3	Se	0.6848	0.375	0.7548
Se2_4	Se	0.5652	0.125	0.0048
Se3_1	Se	0.2008	0.125	0.4087
Se3_2	Se	0.0493	0.375	0.6586
Se3_3	Se	0.7993	0.375	0.5914
Se3_4	Se	0.4507	0.125	0.8414

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 Krzton-Maziopa et al. J. Phys.: Condens. Matter (2012) · doi:10.1088/0953-8984/24/5/059502

Cite the original paper and MAGNDATA, not this mirror.

Original file

⬇ 1.429_BaFe2Se3.mcif from MAGNDATA · entry page

sha256 of this copy: 89cae7945adc9a32207ad9c0bd4f7d3dbaf4c5b5ce003f076b0f83df15552598
The mirror keeps the bytes Bilbao served, so the original should hash the same unless MAGNDATA has revised the entry since: shasum -a 256 1.429_BaFe2Se3.mcif.