Research/Sitter/MAGNDATA / 0.21_PbNiO3.mcif

PbNiO₃

MAGNDATA entry 0.21 · source

altermagnet

No net magnetisation, yet the electron bands are spin-split: the up and down spin sublattices are related only by a rotation or mirror, never by a shift or inversion.

Spin group ¹3̄²m: each symmetry marked ¹ keeps every spin, ² swaps up and down.

Structure · 9 properties

Magnetic group	R 3c BNS 161.69
Point group	3m
Parent space group	R 3c No. 161
Spins	collinear · 3 nodal planes · net moment 0 μ_B per cell
Propagation	[0 0 0] 1k
Cell	a 5.359 · b 5.359 · c 14.209 Å · α 90° · β 90° · γ 120°
Magnetic ions	Ni
Largest moment component	1.69 μ_B
Method	DFT calculation. Ab-initio HSE calculation.

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 R 3c →

Atom sites · 3 sites · CSV

site	element	x	y	z	m_a	m_b	m_c	\|m\| (μ_B)
Pb	Pb	0	0	0.2898
O	O	0.0468	0.3579	0.0687
Ni	Ni	0	0	0	0	0	1.69	1.69

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

X.F. Hao et al. PHYSICAL REVIEW B (2012) · doi:10.1103/physrevb.86.014116

Cite the original paper and MAGNDATA, not this mirror.

Original file

⬇ 0.21_PbNiO3.mcif from MAGNDATA · entry page

sha256 of this copy: 6be36bae4e3711150b90a19b40dfec263ec371f85953ca55737079f2e2a92b7c
The mirror keeps the bytes Bilbao served, so the original should hash the same unless MAGNDATA has revised the entry since: shasum -a 256 0.21_PbNiO3.mcif.