Research/Sitter/MAGNDATA / 1.397_Cu3Mg(OD)6Br2.mcif

Cu₃Mg(OD)₆Br₂

MAGNDATA entry 1.397 · 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 ¹3̄¹m × ²1: each symmetry marked ¹ keeps every spin, ² swaps up and down.

ordered ≤ 5.4 K (−268 °C)Colour: where that sits relative to 25 °C. Saturation: how much margin it has.

Structure · 10 properties

Magnetic group	C_c 2/m BNS 12.63
Parent space group	P 3 m 1 No. 164
Spins	collinear · net moment 0 μ_B per cell
Propagation	[0 0 1/2] 1k
Cell	a 6.2931 · b 6.2931 · c 12.2127 Å · α 90° · β 90° · γ 120°
Transition	5.4 K (−268 °C)
Measured at	1.6 K
Magnetic ions	Cu
Largest moment component	0.831 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_c 2/m →

Atom sites · 8 sites · CSV

site	element	x	y	z	m_a	m_b	m_c	\|m\| (μ_B)
Mg1	Mg	0	0	0
Cu1_1	Cu	0.5	0	0	0	0.831	0	0.831
Cu1_2	Cu	0	0.5	0	0	0.831	0	0.831
Br1	Br	0.3333	0.6667	0.3191
O1_1	O	0.8259	0.1741	0
O1_2	O	0.3482	0.1741	0
D1_1	D	0.193	0.807	0.1433
D1_2	D	0.614	0.807	0.1433

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

Y. Wei et al. PHYSICAL REVIEW B (2019) · doi:10.1103/PhysRevB.100.155129

Cite the original paper and MAGNDATA, not this mirror.

Original file

⬇ 1.397_Cu3Mg(OD)6Br2.mcif from MAGNDATA · entry page

sha256 of this copy: 6181f2ebfa788e485ff2bc00551955183d941d9bc3b2adac38b6daad4d73090c
The mirror keeps the bytes Bilbao served, so the original should hash the same unless MAGNDATA has revised the entry since: shasum -a 256 1.397_Cu3Mg(OD)6Br2.mcif.