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,-y,-z,+1	{ -1 \| 0 }
3	-x+1/2,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 1/2 1/2 1/2 }
4	x+1/2,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 1/2 1/2 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,-z,+1	-1
3	-x,y,-z,-1	2'₀₁₀
4	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
Cs1	Cs	0.21377	0.00000	0.89128	4
Sn1	Sn	0.00000	0.00000	0.50000	2
F1	F	0.42051	0.21042	0.39573	4
F2	F	0.94647	0.67483	0.86439	4
F3	F	0.23816	0.02504	0.18493	4
F4	F	0.44266	0.72547	0.09274	4
F5	F	0.00000	0.16156	0.64638	4
F6	F	0.76115	0.04323	0.42874	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.50000	m_x,m_y,m_z	0.44000	0.00000	0.58000
2	0.00000	0.50000	0.00000	m_x,-m_y,m_z	0.44000	0.00000	0.58000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.24640	0.27040	0.25760	m_x,m_y,m_z	-0.22000	0.59000	-0.29000
2	0.75360	0.72960	0.74240	m_x,m_y,m_z	-0.22000	0.59000	-0.29000
3	0.25360	0.77040	0.24240	m_x,-m_y,m_z	-0.22000	-0.59000	-0.29000
4	0.74640	0.22960	0.75760	m_x,-m_y,m_z	-0.22000	-0.59000	-0.29000

Atom	x	y	z
1	0.21377	0.00000	0.89128
2	0.78623	0.00000	0.10872
3	0.28623	0.50000	0.60872
4	0.71377	0.50000	0.39128

Atom	x	y	z
1	0.00000	0.00000	0.50000
2	0.50000	0.50000	0.00000

Atom	x	y	z
1	0.42051	0.21042	0.39573
2	0.57949	0.78958	0.60427
3	0.07949	0.71042	0.10427
4	0.92051	0.28958	0.89573

Atom	x	y	z
1	0.94647	0.67483	0.86439
2	0.05353	0.32517	0.13561
3	0.55353	0.17483	0.63561
4	0.44647	0.82517	0.36439

Atom	x	y	z
1	0.23816	0.02504	0.18493
2	0.76184	0.97496	0.81507
3	0.26184	0.52504	0.31507
4	0.73816	0.47496	0.68493

Atom	x	y	z
1	0.44266	0.72547	0.09274
2	0.55734	0.27453	0.90726
3	0.05734	0.22547	0.40726
4	0.94266	0.77453	0.59274

Atom	x	y	z
1	0.00000	0.16156	0.64638
2	0.00000	0.83844	0.35362
3	0.50000	0.66156	0.85362
4	0.50000	0.33844	0.14638

Atom	x	y	z
1	0.76115	0.04323	0.42874
2	0.23885	0.95677	0.57126
3	0.73885	0.54323	0.07126
4	0.26115	0.45677	0.92874

Reference: K. Matan, T. Ono, G. Gitgeatpong, K. de Roos, P. Miao, S. Torii, T. Kamiyama, A. Miyata, A. Matsuo, K. Kindo, S. Takeyama, Y. Nambu, P. Piyawongwatthana, T.J. Sato and H. Tanaka, Physical Review B (2019) 99 224404.
DOI: 10.1103/physrevb.99.224404
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: 20.2 K
Experiment Temperature: 10 K

Lattice parameters of the magnetic unit cell:
7.890704 7.085362 10.565583 90.00 97.72622 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2₁'/c' (#14.79) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,b,-a+c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2'/m' (5.5.16)
    [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	0.50000	0.00000	0.50000	2	m_x,m_y,m_z	0.44	0.0	0.58	0.68
Cu2	Cu	0.24640	0.27040	0.25760	4	m_x,m_y,m_z	-0.22	0.59	-0.29	0.68

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.50000	m_x,m_y,m_z	0.44000	0.00000	0.58000
2	0.00000	0.50000	0.00000	m_x,-m_y,m_z	0.44000	0.00000	0.58000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.24640	0.27040	0.25760	m_x,m_y,m_z	-0.22000	0.59000	-0.29000
2	0.75360	0.72960	0.74240	m_x,m_y,m_z	-0.22000	0.59000	-0.29000
3	0.25360	0.77040	0.24240	m_x,-m_y,m_z	-0.22000	-0.59000	-0.29000
4	0.74640	0.22960	0.75760	m_x,-m_y,m_z	-0.22000	-0.59000	-0.29000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM2+	1	1	primary	6

Comments:

NPD
Position structure (except the relative atomic coordinates of the Cu atoms) from a determination at 25K
Non-standard setting P21/n of the parent reference structure
Moment components only approximate (they are not given in the article)
The model includes ad-hoc constraints that are not symmetry forced.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep as primary

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

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