Research/Sitter/MAGNDATA / 1.183_FePS3.mcif

FePS₃

MAGNDATA entry 1.183 · 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 ≤ 120 K (−153 °C)Colour: where that sits relative to 25 °C. Saturation: how much margin it has.

Structure · 11 properties

Magnetic group	C_c 2/m BNS 12.63
Point group	2/m1′
Parent space group	C 2/m No. 12
Spins	collinear · net moment 0 μ_B per cell
Propagation	[0 1 1/2] 1k
Cell	a 5.94 · b 10.26 · c 13.2 Å · α 90° · β 108.3° · γ 90°
Transition	120 K (−153 °C)
Measured at	2 K
Magnetic ions	Fe
Largest moment component	4.76 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 · 4 sites · CSV

site	element	x	y	z	m_a	m_b	m_c	\|m\| (μ_B)
Fe1	Fe	0	0.327	0	1.49	0	4.76	4.5193
P1	P	0.051	0	0.082
S1	S	0.72	0	0.096
S2	S	0.257	0.165	0.1335

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

D. Lançon et al. PHYSICAL REVIEW B (2016) · doi:10.1103/PhysRevB.94.214407

Cite the original paper and MAGNDATA, not this mirror.

Original file

⬇ 1.183_FePS3.mcif from MAGNDATA · entry page

sha256 of this copy: 3fcd7bd2d3ec6c266010fb4806eb369bcd6ad8e0a38661849ec478dd39374802
The mirror keeps the bytes Bilbao served, so the original should hash the same unless MAGNDATA has revised the entry since: shasum -a 256 1.183_FePS3.mcif.