Research/Sitter/MAGNDATA / 1.440_CrPS4.mcif

CrPS₄

MAGNDATA entry 1.440 · 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 ≤ 40 K (−233 °C)Colour: where that sits relative to 25 °C. Saturation: how much margin it has.

Structure · 10 properties

Magnetic group	C_c 2 BNS 5.16
Parent space group	C 2 No. 5
Spins	collinear · net moment 0 μ_B per cell
Propagation	[0 0 1/2] 1k
Cell	a 10.851 · b 7.256 · c 12.2116 Å · α 90° · β 92.036° · γ 90°
Transition	40 K (−233 °C)
Measured at	4 K
Magnetic ions	Cr
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_c 2 →

Atom sites · 7 sites · CSV

site	element	x	y	z	m_a	m_b	m_c	\|m\| (μ_B)
Cr1	Cr	0	0.0375	0	0.6	0	2.8	2.8426
Cr2	Cr	0	0.5427	0	0.6	0	2.8	2.8426
P1	P	0.2946	0.2738	0.082
S1	S	0.143	0	0.3468
S2	S	0.1279	0.5304	0.3513
S3	S	0.1042	0.2845	0.0978
S4	S	0.1271	0.7612	0.0768

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

S. Calder et al. PHYSICAL REVIEW B (2020) · doi:10.1103/PhysRevB.102.024408

Cite the original paper and MAGNDATA, not this mirror.

Original file

⬇ 1.440_CrPS4.mcif from MAGNDATA · entry page

sha256 of this copy: e903be54e98ccb688a30231a76025052eb9605ace38916a5d45ad15e1de67fb6
The mirror keeps the bytes Bilbao served, so the original should hash the same unless MAGNDATA has revised the entry since: shasum -a 256 1.440_CrPS4.mcif.