MAGNDATA - Collection of Magnetic Structures

MAGNDATA

Collection of Magnetic Structures

MAGNDATA: A Collection of magnetic structures with portable cif-type files

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Magnetic structure with all atoms

Magnetic structure with only magnetic atoms

N	(x,y,z)	Seitz notation
1	x,y,z,+1	{ 1 \| 0 }
2	x+1/2,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 1/2 1/2 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,z,+1	m₀₁₀

Label	Atom type	x	y	z	Multiplicity
Cl1_1	Cl	0.1118(5)	0.9925(7)	0.3030(3)	2
Cl1_2	Cl	0.3882(5)	0.4925(7)	0.1970(3)	2
O1_1	O	0.2975(8)	0.2963(10)	0.5483(6)	2
O1_2	O	0.2025(8)	0.7963(10)	0.9517(6)	2
O2_1	O	0.4168(9)	0.9703(9)	0.7710(6)	2
O2_2	O	0.0832(9)	0.4703(9)	0.7290(6)	2
O3_1	O	0.2484(8)	0.6811(10)	0.5378(6)	2
O3-2	O	0.2516(8)	0.1811(10)	0.9622(6)	2
H1_1	H	0.2881(17)	0.1807(19)	0.4888(14)	2
H1_2	H	0.2119(17)	0.6807(19)	0.0112(14)	2
H2_1	H	0.5383(15)	0.9555(18)	0.7181(11)	2
H2_2	H	0.9617(15)	0.4555(18)	0.7819(11)	2
H3_1	H	0.2286(17)	0.7885(20)	0.4698(13)	2
H3_2	H	0.2714(17)	0.2885(20)	0.0302(13)	2

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.50000	m_x,0,m_z	-0.30000	0.00000	-0.29000
2	0.50000	0.00000	0.00000	-m_x,0,-m_z	0.30000	0.00000	0.29000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,0,m_z	0.30000	0.00000	0.29000
2	0.50000	0.50000	0.50000	-m_x,0,-m_z	-0.30000	0.00000	-0.29000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.26480	0.23730	0.75210	m_x,m_y,0	0.29000	0.25000	0.00000
2	0.76480	0.26270	0.25210	-m_x,m_y,0	-0.29000	0.25000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.23520	0.73730	0.74790	m_x,m_y,0	0.29000	-0.25000	0.00000
2	0.73520	0.76270	0.24790	-m_x,m_y,0	-0.29000	-0.25000	0.00000

Atom	x	y	z
1	0.11180	0.99250	0.30300
2	0.61180	0.50750	0.80300

Atom	x	y	z
1	0.38820	0.49250	0.19700
2	0.88820	0.00750	0.69700

Atom	x	y	z
1	0.29750	0.29630	0.54830
2	0.79750	0.20370	0.04830

Atom	x	y	z
1	0.20250	0.79630	0.95170
2	0.70250	0.70370	0.45170

Atom	x	y	z
1	0.41680	0.97030	0.77100
2	0.91680	0.52970	0.27100

Atom	x	y	z
1	0.08320	0.47030	0.72900
2	0.58320	0.02970	0.22900

Atom	x	y	z
1	0.24840	0.68110	0.53780
2	0.74840	0.81890	0.03780

Atom	x	y	z
1	0.25160	0.18110	0.96220
2	0.75160	0.31890	0.46220

Atom	x	y	z
1	0.28810	0.18070	0.48880
2	0.78810	0.31930	0.98880

Atom	x	y	z
1	0.21190	0.68070	0.01120
2	0.71190	0.81930	0.51120

Atom	x	y	z
1	0.53830	0.95550	0.71810
2	0.03830	0.54450	0.21810

Atom	x	y	z
1	0.96170	0.45550	0.78190
2	0.46170	0.04450	0.28190

Atom	x	y	z
1	0.22860	0.78850	0.46980
2	0.72860	0.71150	0.96980

Atom	x	y	z
1	0.27140	0.28850	0.03020
2	0.77140	0.21150	0.53020

Reference: L. Stodter, C. Kastner, H. O. Jeschke, M. Reehuis, E. Chan, M.-H. Lemee-Cailleau, K. Beauvois, B. Ouladdiaf, F. Yokaichiya, F. Bert, T. J. Hicken, J. A. Krieger, H. Luetkens, J. L. Allen, R. Feyerherm, M. Tovar, D. Menzel, A. U. B. Wolter, B. Buchner, K. C. Rule, F. J. Litterst, U. K. Rossler, S. Sullow, Phys. Rev. Lett. (2026) 137 116701
DOI: 10.1103/xmh8-68vk
Atomic positions from: same reference

Parent space group (paramagnetic phase): P21/n (#14) (non-standard)
Transformation to a standard setting: (a,b,-a+c;0,0,0)
    [View matrix form]
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 18.1 K
Experiment Temperature: 1.7 K

Lattice parameters of the magnetic unit cell:
6.1675(7) 6.8327(8) 9.1517(4) 90 99.492(2) 90
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pc (#7.24) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,b,-a+c;0,1/4,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: m.1 (4.1.9)
    [View symmetry operations]
Symmetry-adapted form of material tensors via
Symmetry-adapted form of material tensors for domain-related equivalent structures via

Positions and magnetic moments of symmetry independent atoms:
From now on, magnetic atoms are in boldface and colored in red. Magnetic moments are expressed in units of μB

     [Show only magnetic atoms]                                             Use MVISUALIZE to:
     [Show all the atoms]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cu1	Cu	0	0.5	0.5	2	m_x,0,m_z	-0.30(2)	0.0	-0.29(3)	0.38
Cu2	Cu	0	0	0	2	m_x,0,m_z	0.30(2)	0.0	0.29(3)	0.38
Cu3_1	Cu	0.2648(6)	0.2373(7)	0.7521(5)	2	m_x,m_y,0	0.29(2)	0.25(2)	0.0	0.38
Cu3_2	Cu	0.2352(6)	0.7373(7)	0.7479(5)	2	m_x,m_y,0	0.29(2)	-0.25(2)	0.0	0.38

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.50000	m_x,0,m_z	-0.30000	0.00000	-0.29000
2	0.50000	0.00000	0.00000	-m_x,0,-m_z	0.30000	0.00000	0.29000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,0,m_z	0.30000	0.00000	0.29000
2	0.50000	0.50000	0.50000	-m_x,0,-m_z	-0.30000	0.00000	-0.29000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.26480	0.23730	0.75210	m_x,m_y,0	0.29000	0.25000	0.00000
2	0.76480	0.26270	0.25210	-m_x,m_y,0	-0.29000	0.25000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.23520	0.73730	0.74790	m_x,m_y,0	0.29000	-0.25000	0.00000
2	0.73520	0.76270	0.24790	-m_x,m_y,0	-0.29000	-0.25000	0.00000

[Show all magnetic atoms in unit cell and their moment relations]

Active Irreps:

label	dim. small irrep	dim. full irrep	action
mGM1+	1	1	primary
mGM2-	1	1	primary

Comments:

SND
Refinement with FullProf
Non-standard parent setting P2_1/n
The magnetic structure was refined from 11 magnetic reflections (8 unique) measured at 1.7 K on D10 with wavelength 2.36 A, giving RM = 0.0545 (in F).
The 295 K positional parameters are from the single-crystal neutron refinement reported in the Supplemental Material

Comments (symmetry):

1k magnetic structure
Two irreps active
The Cu1 and Cu2 moments transform according to mGM1+, whereas the Cu3 moments transform according to mGM2-.
The simultaneous presence of these two one-dimensional irreps lowers the symmetry to P c (a,b,-a+c;0,1/4,0)

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MAGNDATA: A Collection of magnetic structures with portable cif-type files

Cu2Cl(OH)3 (#0.1178)

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