Research/Sitter/MAGNDATA / 0.254_[C(ND2)3]Cu(DCOO)3.mcif

[C(ND₂)₃]Cu(DCOO)₃

MAGNDATA entry 0.254 · source

d-wave 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. d-wave: the splitting changes sign twice around the Fermi surface (2 nodal planes).

Spin group ²m¹m²m: each symmetry marked ¹ keeps every spin, ² swaps up and down.

Structure · 9 properties

Magnetic group	P n a 2₁ BNS 33.144
Parent space group	P n a 2₁ No. 33
Spins	collinear · 2 nodal planes · net moment 0 μ_B per cell
Propagation	[0 0 0] 1k
Cell	a 8.5212 · b 9.0321 · c 11.3497 Å · α 90° · β 90° · γ 90°
Measured at	1.5 K
Magnetic ions	Cu
Largest moment component	0.63 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 n a 2₁ →

Atom sites · 23 sites · CSV

site	element	x	y	z	m_a	m_b	m_c	\|m\| (μ_B)
Cu1	Cu	0.9962	0.0008	0.4985	0	0.63	0	0.63
O1	O	0.8635	0.8489	0.5695
O2	O	0.7088	0.6529	0.5589
O3	O	0.9998	0.11	0.6514
O4	O	0.012	0.1085	0.845
O5	O	0.1681	0.1232	0.4358
O6	O	0.3219	0.3189	0.4242
C1	C	0.7483	0.7775	0.5275
H1	H	0.6895	0.8228	0.4687
C2	C	0.0073	0.0446	0.7485
H2	H	0.0095	0.9417	0.7482
C3	C	0.2068	0.2539	0.4613
H3	H	0.1419	0.3053	0.5129
C4	C	0.006	0.5007	0.747
N1	N	0.0147	0.6454	0.744
H4	H	0.0794	0.691	0.7895
H5	H	0.9556	0.6948	0.6968
N2	N	0.0959	0.4245	0.8188
H6	H	0.1608	0.4696	0.8643
H7	H	0.0898	0.3295	0.8203
N3	N	0.9086	0.4297	0.6753
H8	H	0.8508	0.4787	0.6269
H9	H	0.9032	0.3347	0.6773

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

M. Viswanathan et al. J. Phys. Chem. C (2019) · doi:10.1021/acs.jpcc.9b04368

Cite the original paper and MAGNDATA, not this mirror.

Original file

⬇ 0.254_[C(ND2)3]Cu(DCOO)3.mcif from MAGNDATA · entry page

sha256 of this copy: 2ecb490fee2f146fa375281e56916a8d49e50daca2adda3e00776928ef7056ef
The mirror keeps the bytes Bilbao served, so the original should hash the same unless MAGNDATA has revised the entry since: shasum -a 256 0.254_[C(ND2)3]Cu(DCOO)3.mcif.