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	{ 2₀₁₀ \| 1/2 1/2 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x+1/2,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 1/2 1/2 1/2 }
(1/2,1/2,0)' + set click here to show and hide
5	x+1/2,y+1/2,z,-1	{ 1' \| 1/2 1/2 0 }
6	-x,y,-z+1/2,-1	{ 2'₀₁₀ \| 0 0 1/2 }
7	-x+1/2,-y+1/2,-z,-1	{ -1' \| 1/2 1/2 0 }
8	x,-y,z+1/2,-1	{ m'₀₁₀ \| 0 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,-z,+1	2₀₁₀
3	-x,-y,-z,+1	-1
4	x,-y,z,+1	m₀₁₀
1' + set click here to show and hide
5	x,y,z,-1	1'
6	-x,y,-z,-1	2'₀₁₀
7	-x,-y,-z,-1	-1'
8	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
Na1	Na	0.00000	0.30150	0.25000	4
Si1	Si	0.28940	0.09000	0.23430	8
O1	O	0.11390	0.07880	0.13760	8
O2	O	0.35990	0.25790	0.30090	8
O3	O	0.35300	0.00850	0.01120	8

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.89910	0.25000	m_x,0,m_z	1.01000	0.00000	2.46000
2	0.00000	0.10090	0.75000	m_x,0,m_z	1.01000	0.00000	2.46000
(1/2,1/2,0)' + set click here to show and hide
3	0.50000	0.39910	0.25000	-m_x,0,-m_z	-1.01000	0.00000	-2.46000
4	0.50000	0.60090	0.75000	-m_x,0,-m_z	-1.01000	0.00000	-2.46000

Atom	x	y	z
1	0.00000	0.30150	0.25000
2	0.00000	0.69850	0.75000
(1/2,1/2,0)' + set click here to show and hide
3	0.50000	0.80150	0.25000
4	0.50000	0.19850	0.75000

Atom	x	y	z
1	0.28940	0.09000	0.23430
2	0.21060	0.59000	0.26570
3	0.71060	0.91000	0.76570
4	0.78940	0.41000	0.73430
(1/2,1/2,0)' + set click here to show and hide
5	0.78940	0.59000	0.23430
6	0.71060	0.09000	0.26570
7	0.21060	0.41000	0.76570
8	0.28940	0.91000	0.73430

Atom	x	y	z
1	0.11390	0.07880	0.13760
2	0.38610	0.57880	0.36240
3	0.88610	0.92120	0.86240
4	0.61390	0.42120	0.63760
(1/2,1/2,0)' + set click here to show and hide
5	0.61390	0.57880	0.13760
6	0.88610	0.07880	0.36240
7	0.38610	0.42120	0.86240
8	0.11390	0.92120	0.63760

Atom	x	y	z
1	0.35990	0.25790	0.30090
2	0.14010	0.75790	0.19910
3	0.64010	0.74210	0.69910
4	0.85990	0.24210	0.80090
(1/2,1/2,0)' + set click here to show and hide
5	0.85990	0.75790	0.30090
6	0.64010	0.25790	0.19910
7	0.14010	0.24210	0.69910
8	0.35990	0.74210	0.80090

Atom	x	y	z
1	0.35300	0.00850	0.01120
2	0.14700	0.50850	0.48880
3	0.64700	0.99150	0.98880
4	0.85300	0.49150	0.51120
(1/2,1/2,0)' + set click here to show and hide
5	0.85300	0.50850	0.01120
6	0.64700	0.00850	0.48880
7	0.14700	0.49150	0.98880
8	0.35300	0.99150	0.51120

Reference: G.J. Redhammer, A. Senyshyn, M. Meven, G. Roth, S. Prinz, A. Pachler, G. Tippelt, C. Pietzonka, W. Treutmann, M. Hoelzel, B. Pedersen, G. Amthauer et al., Phys Chem Minerals (2011) 38 139 - 157
DOI: 10.1007/s00269-010-0390-3
Atomic positions from: ICSD #180311

Parent space group (paramagnetic phase): C2/c (#15)
Propagation vector: k1 (1, 0, 0)

Transition Temperature: 8 K
Experiment Temperature: 5 K

Lattice parameters of the magnetic unit cell:
9.64780 8.79530 5.28090 90.00 107.32 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P_C2₁/c (#14.84) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a-2c,-b,-a+c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2/m.1' (5.2.13)
    [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\|
Fe1	Fe	0.00000	0.89910	0.25000	4	m_x,0,m_z	1.01(7)	0.0	2.46(2)	2.36

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.89910	0.25000	m_x,0,m_z	1.01000	0.00000	2.46000
2	0.00000	0.10090	0.75000	m_x,0,m_z	1.01000	0.00000	2.46000
(1/2,1/2,0)' + set click here to show and hide
3	0.50000	0.39910	0.25000	-m_x,0,-m_z	-1.01000	0.00000	-2.46000
4	0.50000	0.60090	0.75000	-m_x,0,-m_z	-1.01000	0.00000	-2.46000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mY2+	1	1	primary	2

Comments:

NPD
This phase is reported to coexist with an incommensurate one

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (4 possible)
1-dim irrep primary
The assigned MSG in the original reference is not correct. Here the correct MSG is used.

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

NaFeSi2O6 (#1.314)

NaFeSi₂O₆ (#1.314)