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+1/2,+1	{ m₀₁₀ \| 0 0 1/2 }
3	-x,y,-z+1/2,-1	{ 2'₀₁₀ \| 0 0 1/2 }
4	-x,-y,-z,-1	{ -1' \| 0 }
(1/2,1/2,1/2) + set click here to show and hide
5	x+1/2,y+1/2,z+1/2,+1	{ 1 \| 1/2 1/2 1/2 }
6	x+1/2,-y+1/2,z,+1	{ m₀₁₀ \| 1/2 1/2 0 }
7	-x+1/2,y+1/2,-z,-1	{ 2'₀₁₀ \| 1/2 1/2 0 }
8	-x+1/2,-y+1/2,-z+1/2,-1	{ -1' \| 1/2 1/2 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,z,+1	m₀₁₀
3	-x,y,-z,-1	2'₀₁₀
4	-x,-y,-z,-1	-1'

Reference: T. Frohlich, J. Stein, L. Bohaty, P. Becker, A. Gukasov and M. Braden, Journal of Physics: Condensed Matter (2018) 30 295403.
DOI: 10.1088/1361-648x/aaca6c
Atomic positions from: ICSD #21834

Parent space group (paramagnetic phase): I2/c (#15) (non-standard)
Transformation to a standard setting: (a+c,b,c;0,0,0)
    [View matrix form]
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 6.35(5) K
Experiment Temperature: 1.6 K

Lattice parameters of the magnetic unit cell:
17.1206 7.36190 16.0860 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: C2'/c (#15.87) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a+c,b,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2'/m (5.3.14)
    [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]

Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.87829	0.99440	0.62555	8	m_x,m_y,m_z	0.0	4.10(3)	0.0	4.10

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Cs1	Cs	0.97129	0.52178	0.87490	8
Cs2	Cs	0.74368	0.48920	0.12376	8
Cl1	Cl	0.74489	0.00500	0.62404	8
Cl2	Cl	0.88362	0.76840	0.72527	8
Cl3	Cl	0.89160	0.21960	0.73514	8
Cl4	Cl	0.88791	0.24189	0.52765	8
Cl5	Cl	0.89092	0.78975	0.51407	8
O1	O	0.00535	0.98700	0.62540	8

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

Positions and magnetic moments of all atoms in unit cell, with magnetic moment relations explicitly given:

Magnetic atoms:

Set of atoms in the unit cell related by symmetry with the magnetic atom Fe1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.87829	0.99440	0.62555	m_x,m_y,m_z	0.00000	4.10000	0.00000
2	0.87829	0.00560	0.12555	-m_x,m_y,-m_z	0.00000	4.10000	0.00000
3	0.12171	0.99440	0.87445	m_x,-m_y,m_z	0.00000	-4.10000	0.00000
4	0.12171	0.00560	0.37445	-m_x,-m_y,-m_z	0.00000	-4.10000	0.00000
(1/2,1/2,1/2) + set click here to show and hide
5	0.37829	0.49440	0.12555	m_x,m_y,m_z	0.00000	4.10000	0.00000
6	0.37829	0.50560	0.62555	-m_x,m_y,-m_z	0.00000	4.10000	0.00000
7	0.62171	0.49440	0.37445	m_x,-m_y,m_z	0.00000	-4.10000	0.00000
8	0.62171	0.50560	0.87445	-m_x,-m_y,-m_z	0.00000	-4.10000	0.00000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Cs1:

Atom	x	y	z
1	0.97129	0.52178	0.87490
2	0.97129	0.47822	0.37490
3	0.02871	0.52178	0.62510
4	0.02871	0.47822	0.12510
(1/2,1/2,1/2) + set click here to show and hide
5	0.47129	0.02178	0.37490
6	0.47129	0.97822	0.87490
7	0.52871	0.02178	0.12510
8	0.52871	0.97822	0.62510

Set of atoms in the unit cell related by symmetry with the atom Cs2:

Atom	x	y	z
1	0.74368	0.48920	0.12376
2	0.74368	0.51080	0.62376
3	0.25632	0.48920	0.37624
4	0.25632	0.51080	0.87624
(1/2,1/2,1/2) + set click here to show and hide
5	0.24368	0.98920	0.62376
6	0.24368	0.01080	0.12376
7	0.75632	0.98920	0.87624
8	0.75632	0.01080	0.37624

Set of atoms in the unit cell related by symmetry with the atom Cl1:

Atom	x	y	z
1	0.74489	0.00500	0.62404
2	0.74489	0.99500	0.12404
3	0.25511	0.00500	0.87596
4	0.25511	0.99500	0.37596
(1/2,1/2,1/2) + set click here to show and hide
5	0.24489	0.50500	0.12404
6	0.24489	0.49500	0.62404
7	0.75511	0.50500	0.37596
8	0.75511	0.49500	0.87596

Set of atoms in the unit cell related by symmetry with the atom Cl2:

Atom	x	y	z
1	0.88362	0.76840	0.72527
2	0.88362	0.23160	0.22527
3	0.11638	0.76840	0.77473
4	0.11638	0.23160	0.27473
(1/2,1/2,1/2) + set click here to show and hide
5	0.38362	0.26840	0.22527
6	0.38362	0.73160	0.72527
7	0.61638	0.26840	0.27473
8	0.61638	0.73160	0.77473

Set of atoms in the unit cell related by symmetry with the atom Cl3:

Atom	x	y	z
1	0.89160	0.21960	0.73514
2	0.89160	0.78040	0.23514
3	0.10840	0.21960	0.76486
4	0.10840	0.78040	0.26486
(1/2,1/2,1/2) + set click here to show and hide
5	0.39160	0.71960	0.23514
6	0.39160	0.28040	0.73514
7	0.60840	0.71960	0.26486
8	0.60840	0.28040	0.76486

Set of atoms in the unit cell related by symmetry with the atom Cl4:

Atom	x	y	z
1	0.88791	0.24189	0.52765
2	0.88791	0.75811	0.02765
3	0.11209	0.24189	0.97235
4	0.11209	0.75811	0.47235
(1/2,1/2,1/2) + set click here to show and hide
5	0.38791	0.74189	0.02765
6	0.38791	0.25811	0.52765
7	0.61209	0.74189	0.47235
8	0.61209	0.25811	0.97235

Set of atoms in the unit cell related by symmetry with the atom Cl5:

Atom	x	y	z
1	0.89092	0.78975	0.51407
2	0.89092	0.21025	0.01407
3	0.10908	0.78975	0.98593
4	0.10908	0.21025	0.48593
(1/2,1/2,1/2) + set click here to show and hide
5	0.39092	0.28975	0.01407
6	0.39092	0.71025	0.51407
7	0.60908	0.28975	0.48593
8	0.60908	0.71025	0.98593

Set of atoms in the unit cell related by symmetry with the atom O1:

Atom	x	y	z
1	0.00535	0.98700	0.62540
2	0.00535	0.01300	0.12540
3	0.99465	0.98700	0.87460
4	0.99465	0.01300	0.37460
(1/2,1/2,1/2) + set click here to show and hide
5	0.50535	0.48700	0.12540
6	0.50535	0.51300	0.62540
7	0.49465	0.48700	0.37460
8	0.49465	0.51300	0.87460

[Hide]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.87829	0.99440	0.62555	8	m_x,m_y,m_z	0.0	4.10(3)	0.0	4.10

[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	3

Comments:

NPD
Position structure from a determination at 100K.
H position is missing
Non-standard parent setting I2/c is used.

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

Cs2[FeCl5(H2O)] (#0.476)

Cs₂[FeCl₅(H₂O)] (#0.476)