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: O. Fabelo, J.A. Rodriguez-Velamazan, L. Canadillas-Delgado, L. Mazzuca, J. Campo, Á. Millan, L.C. Chapon and J. Rodriguez-Carvajal, Physical Review B (2017) 96 104428.
DOI: 10.1103/physrevb.96.104428
Atomic positions from: same reference

Parent space group (paramagnetic phase): C2/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: 6.6 K
Experiment Temperature: 1.8 K

Lattice parameters of the magnetic unit cell:
17.05100 7.35270 16.13640 90.00 89.95 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	0.87812	0.00410	0.62520	8	m_x,m_y,m_z	0.0	-4.39	0.0	4.39

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Cl1	Cl	0.74407	0.00640	0.62260	8
Cl2	Cl	0.89138	0.78990	0.51400	8
Cl3	Cl	0.88784	0.24300	0.52890	8
Cl4	Cl	0.89129	0.21910	0.73627	8
Cl5	Cl	0.88364	0.76830	0.72431	8
O1	O	0.00592	0.99240	0.62640	8
Cs1	Cs	0.97089	0.52440	0.87480	8
Cs2	Cs	0.74299	0.49240	0.12470	8
D1	D	0.03180	0.04230	0.57670	8
D2	D	0.03330	0.04520	0.67280	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	0.87812	0.00410	0.62520	m_x,m_y,m_z	0.00000	-4.39000	0.00000
2	0.87812	0.99590	0.12520	-m_x,m_y,-m_z	0.00000	-4.39000	0.00000
3	0.12188	0.00410	0.87480	m_x,-m_y,m_z	0.00000	4.39000	0.00000
4	0.12188	0.99590	0.37480	-m_x,-m_y,-m_z	0.00000	4.39000	0.00000
(1/2,1/2,1/2) + set click here to show and hide
5	0.37812	0.50410	0.12520	m_x,m_y,m_z	0.00000	-4.39000	0.00000
6	0.37812	0.49590	0.62520	-m_x,m_y,-m_z	0.00000	-4.39000	0.00000
7	0.62188	0.50410	0.37480	m_x,-m_y,m_z	0.00000	4.39000	0.00000
8	0.62188	0.49590	0.87480	-m_x,-m_y,-m_z	0.00000	4.39000	0.00000

Non-magnetic atoms:

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

Atom	x	y	z
1	0.74407	0.00640	0.62260
2	0.74407	0.99360	0.12260
3	0.25593	0.00640	0.87740
4	0.25593	0.99360	0.37740
(1/2,1/2,1/2) + set click here to show and hide
5	0.24407	0.50640	0.12260
6	0.24407	0.49360	0.62260
7	0.75593	0.50640	0.37740
8	0.75593	0.49360	0.87740

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

Atom	x	y	z
1	0.89138	0.78990	0.51400
2	0.89138	0.21010	0.01400
3	0.10862	0.78990	0.98600
4	0.10862	0.21010	0.48600
(1/2,1/2,1/2) + set click here to show and hide
5	0.39138	0.28990	0.01400
6	0.39138	0.71010	0.51400
7	0.60862	0.28990	0.48600
8	0.60862	0.71010	0.98600

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

Atom	x	y	z
1	0.88784	0.24300	0.52890
2	0.88784	0.75700	0.02890
3	0.11216	0.24300	0.97110
4	0.11216	0.75700	0.47110
(1/2,1/2,1/2) + set click here to show and hide
5	0.38784	0.74300	0.02890
6	0.38784	0.25700	0.52890
7	0.61216	0.74300	0.47110
8	0.61216	0.25700	0.97110

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

Atom	x	y	z
1	0.89129	0.21910	0.73627
2	0.89129	0.78090	0.23627
3	0.10871	0.21910	0.76373
4	0.10871	0.78090	0.26373
(1/2,1/2,1/2) + set click here to show and hide
5	0.39129	0.71910	0.23627
6	0.39129	0.28090	0.73627
7	0.60871	0.71910	0.26373
8	0.60871	0.28090	0.76373

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

Atom	x	y	z
1	0.88364	0.76830	0.72431
2	0.88364	0.23170	0.22431
3	0.11636	0.76830	0.77569
4	0.11636	0.23170	0.27569
(1/2,1/2,1/2) + set click here to show and hide
5	0.38364	0.26830	0.22431
6	0.38364	0.73170	0.72431
7	0.61636	0.26830	0.27569
8	0.61636	0.73170	0.77569

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

Atom	x	y	z
1	0.00592	0.99240	0.62640
2	0.00592	0.00760	0.12640
3	0.99408	0.99240	0.87360
4	0.99408	0.00760	0.37360
(1/2,1/2,1/2) + set click here to show and hide
5	0.50592	0.49240	0.12640
6	0.50592	0.50760	0.62640
7	0.49408	0.49240	0.37360
8	0.49408	0.50760	0.87360

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

Atom	x	y	z
1	0.97089	0.52440	0.87480
2	0.97089	0.47560	0.37480
3	0.02911	0.52440	0.62520
4	0.02911	0.47560	0.12520
(1/2,1/2,1/2) + set click here to show and hide
5	0.47089	0.02440	0.37480
6	0.47089	0.97560	0.87480
7	0.52911	0.02440	0.12520
8	0.52911	0.97560	0.62520

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

Atom	x	y	z
1	0.74299	0.49240	0.12470
2	0.74299	0.50760	0.62470
3	0.25701	0.49240	0.37530
4	0.25701	0.50760	0.87530
(1/2,1/2,1/2) + set click here to show and hide
5	0.24299	0.99240	0.62470
6	0.24299	0.00760	0.12470
7	0.75701	0.99240	0.87530
8	0.75701	0.00760	0.37530

Set of atoms in the unit cell related by symmetry with the atom D1:

Atom	x	y	z
1	0.03180	0.04230	0.57670
2	0.03180	0.95770	0.07670
3	0.96820	0.04230	0.92330
4	0.96820	0.95770	0.42330
(1/2,1/2,1/2) + set click here to show and hide
5	0.53180	0.54230	0.07670
6	0.53180	0.45770	0.57670
7	0.46820	0.54230	0.42330
8	0.46820	0.45770	0.92330

Set of atoms in the unit cell related by symmetry with the atom D2:

Atom	x	y	z
1	0.03330	0.04520	0.67280
2	0.03330	0.95480	0.17280
3	0.96670	0.04520	0.82720
4	0.96670	0.95480	0.32720
(1/2,1/2,1/2) + set click here to show and hide
5	0.53330	0.54520	0.17280
6	0.53330	0.45480	0.67280
7	0.46670	0.54520	0.32720
8	0.46670	0.45480	0.82720

[Hide]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.87812	0.00410	0.62520	8	m_x,m_y,m_z	0.0	-4.39	0.0	4.39

[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:

NSD and NPD
Positional structure from a 20K measurement
For the structure under magnetic field along b after a spin-flop transition see #0.253

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (4 possible)
1-dim irrep as primary
Symmetry-allowed linear magnetoelectric response: alpha_12,alpha_21,alpha_23 and alpha_23

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For comments, please mail to
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MAGNDATA: A Collection of magnetic structures with portable cif-type files

Cs2FeCl5.D2O (#0.252)

Cs₂FeCl_5.D₂O (#0.252)