Research/Sitter/MAGNDATA / 1.278_Cu(NCS)2.mcif

Cu(NCS)₂

MAGNDATA entry 1.278 · 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 ¹1̄ × ²1: each symmetry marked ¹ keeps every spin, ² swaps up and down.

ordered ≤ 12 K (−261 °C)Colour: where that sits relative to 25 °C. Saturation: how much margin it has.

Structure · 10 properties

Magnetic group	P_S 1 BNS 2.7
Parent space group	P 1 No. 2
Spins	collinear · net moment 0 μ_B per cell
Propagation	[1/2 0 1/2] 1k
Cell	a 5.6564 · b 6.9332 · c 12.1354 Å · α 34.24° · β 82.37° · γ 70.04°
Transition	12 K (−261 °C)
Measured at	1.4 K
Magnetic ions	Cu
Largest moment component	0.413 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 P_S 1 →

Atom sites · 4 sites · CSV

site	element	x	y	z	m_a	m_b	m_c	\|m\| (μ_B)
Cu1	Cu	0	0	0	0.311	−0.413	0.278	0.3
C1	C	0.5155	0.26	0.7638
N1	N	0.2846	0.8712	0.1437
S1	S	0.2229	0.4504	0.6325

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

M.J. Cliffe et al. Phys. Rev. B (2018) · doi:10.1103/PhysRevB.97.144421

Cite the original paper and MAGNDATA, not this mirror.

Original file

⬇ 1.278_Cu(NCS)2.mcif from MAGNDATA · entry page

sha256 of this copy: 9a49d09c38c049c28992ba875d0666d49de808c0a1bcaf8155edf1abae1a3f87
The mirror keeps the bytes Bilbao served, so the original should hash the same unless MAGNDATA has revised the entry since: shasum -a 256 1.278_Cu(NCS)2.mcif.