Research/Sitter/MAGNDATA / 1.874_CaCuFe2O5.mcif

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Spin lattice of Ca1Cu1Fe2O5Spin lattice of Ca1Cu1Fe2O5

Ca1Cu1Fe2O5

MAGNDATA entry 1.874 · 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 ¹m¹m¹m × ²1: each symmetry marked ¹ keeps every spin, ² swaps up and down.
ordered ≤ 165 K (−108 °C)Colour: where that sits relative to 25 °C. Saturation: how much margin it has.
Structure · 11 properties
Magnetic groupPA m m a BNS 51.301
Point groupmmm1′
Parent space groupC m c m No. 63
Spinscollinear · net moment 0 μB per cell
Propagation[1 0 0] 1k
Cella 3.0181 · b 10.0733 · c 12.3672 Å · α 90° · β 90° · γ 90°
Transition165 K (−108 °C)
Measured at10 K
Magnetic ionsCu, Fe
Largest moment component3.2 μB
MethodNPD

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 PA m m a →
Atom sites · 6 sites · CSV
siteelementxyzmambmc|m| (μB)
Ca1Ca00.5240.25
Cu1Cu0000.9000.9
Fe1Fe00.27510.1078−3.2003.2
O1O00.20310.25
O2O00.6480.4486
O3O00.91190.1366

Moment components are along the crystal axes a, b, c (μB), as magCIF writes them. Symmetry generates the rest of the cell from these sites.

Source

Maocai Pi et al. J. Am. Chem. Soc. (2025) · doi:10.1021/jacs.4c15326

Cite the original paper and MAGNDATA, not this mirror.

Original file

⬇ 1.874_CaCuFe2O5.mcif from MAGNDATA · entry page

sha256 of this copy: 8842cdb304cf4397daa6eed53836bce96d6ecc6bdc59591251de429ff228cc69
The mirror keeps the bytes Bilbao served, so the original should hash the same unless MAGNDATA has revised the entry since: shasum -a 256 1.874_CaCuFe2O5.mcif.