Research/Sitter/MAGNDATA / 1.589_Fe0.967Nb3S6.mcif

Fe_0.967Nb₃S₆

MAGNDATA entry 1.589 · 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.

Structure · 9 properties

Magnetic group	P_c 2₁ 2₁ 2 BNS 18.21
Parent space group	P 6₃ 2 2 No. 182
Spins	collinear · net moment 0 μ_B per cell
Propagation	[1/2 1/4 0] 1k
Cell	a 11.5218 · b 9.9782 · c 12.1786 Å · α 90° · β 90° · γ 90°
Measured at	4.2 K
Magnetic ions	Fe
Largest moment component	3.8 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 P_c 2₁ 2₁ 2 →

Atom sites · 14 sites · CSV

site	element	x	y	z	m_a	m_b	m_c	\|m\| (μ_B)
Nb1_1	Nb	0	0.6667	0.75
Nb1_2	Nb	0	0.6667	0.25
Nb2_1	Nb	0	0	0.7486
Nb2_2	Nb	0.25	0.8333	0.7514
Fe1	Fe	0	0	0	0	0	3.8	3.8
Fe2	Fe	0	0	0.5
Fe3_1	Fe	0	0.6667	0.75
Fe3_2	Fe	0	0.6667	0.25
S1_1	S	0.3354	0.6669	0.8792
S1_2	S	0.8321	0.002	0.8792
S1_3	S	0.8325	0.3311	0.8792
S1_4	S	0.6646	0.6664	0.3792
S1_5	S	0.1679	0.3314	0.3792
S1_6	S	0.1675	0.0022	0.3792

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

B. Van Laar et al. JOURNAL OF SOLID STATE CHEMISTRY (1971) · doi:10.1016/0022-4596(71)90019-3

Cite the original paper and MAGNDATA, not this mirror.

Original file

⬇ 1.589_Fe0.967Nb3S6.mcif from MAGNDATA · entry page

sha256 of this copy: 7e822d70f175ed78cbd1e3dd54fc2d01b82cb3ae5e18b16c035e5a68a484f470
The mirror keeps the bytes Bilbao served, so the original should hash the same unless MAGNDATA has revised the entry since: shasum -a 256 1.589_Fe0.967Nb3S6.mcif.