Research/Sitter/MAGNDATA / 0.524_MnPSe3.mcif

MnPSe₃

MAGNDATA entry 0.524 · 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 ¹3̄ × ²1: each symmetry marked ¹ keeps every spin, ² swaps up and down.

ordered ≤ 74 K (−199 °C)Colour: where that sits relative to 25 °C. Saturation: how much margin it has.

Structure · 10 properties

Magnetic group	P 1′ BNS 2.6
Parent space group	R 3 No. 148
Spins	collinear · net moment 0 μ_B per cell
Propagation	[0 0 0] 1k
Cell	a 6.387 · b 6.387 · c 19.996 Å · α 90° · β 90° · γ 120°
Transition	74 K (−199 °C)
Measured at	15 K
Magnetic ions	Mn
Largest moment component	3.83 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 1′ →

Atom sites · 5 sites · CSV

site	element	x	y	z	m_a	m_b	m_c	\|m\| (μ_B)
Mn1	Mn	0	0	0.1661	3.83	3.83	0	3.83
P1	P	0	0	0.4443
Se1_1	Se	0.3305	0.9984	0.0818
Se1_2	Se	0.0016	0.3321	0.0818
Se1_3	Se	0.6679	0.6695	0.0818

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 (2021) · doi:10.1103/PhysRevB.103.024414

Cite the original paper and MAGNDATA, not this mirror.

Original file

⬇ 0.524_MnPSe3.mcif from MAGNDATA · entry page

sha256 of this copy: cafe60964ce655bab3372e9fef13517588dfe18e7bcc3bc9a058f6315d7eb604
The mirror keeps the bytes Bilbao served, so the original should hash the same unless MAGNDATA has revised the entry since: shasum -a 256 0.524_MnPSe3.mcif.