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	0.30020	0.25000	4
Si1	Si	0.29050	0.09030	0.23790	8
O1	O	0.11370	0.07960	0.13840	8
O2	O	0.35950	0.25510	0.30410	8
O3	O	0.35260	0.00890	0.01050	8

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.89940	0.25000	m_x,0,m_z	0.30000	0.00000	1.80000
2	0.00000	0.10060	0.75000	m_x,0,m_z	0.30000	0.00000	1.80000
(1/2,1/2,0)' + set click here to show and hide
3	0.50000	0.39940	0.25000	-m_x,0,-m_z	-0.30000	0.00000	-1.80000
4	0.50000	0.60060	0.75000	-m_x,0,-m_z	-0.30000	0.00000	-1.80000

Atom	x	y	z
1	0.00000	0.30020	0.25000
2	0.00000	0.69980	0.75000
(1/2,1/2,0)' + set click here to show and hide
3	0.50000	0.80020	0.25000
4	0.50000	0.19980	0.75000

Atom	x	y	z
1	0.29050	0.09030	0.23790
2	0.20950	0.59030	0.26210
3	0.70950	0.90970	0.76210
4	0.79050	0.40970	0.73790
(1/2,1/2,0)' + set click here to show and hide
5	0.79050	0.59030	0.23790
6	0.70950	0.09030	0.26210
7	0.20950	0.40970	0.76210
8	0.29050	0.90970	0.73790

Atom	x	y	z
1	0.11370	0.07960	0.13840
2	0.38630	0.57960	0.36160
3	0.88630	0.92040	0.86160
4	0.61370	0.42040	0.63840
(1/2,1/2,0)' + set click here to show and hide
5	0.61370	0.57960	0.13840
6	0.88630	0.07960	0.36160
7	0.38630	0.42040	0.86160
8	0.11370	0.92040	0.63840

Atom	x	y	z
1	0.35950	0.25510	0.30410
2	0.14050	0.75510	0.19590
3	0.64050	0.74490	0.69590
4	0.85950	0.24490	0.80410
(1/2,1/2,0)' + set click here to show and hide
5	0.85950	0.75510	0.30410
6	0.64050	0.25510	0.19590
7	0.14050	0.24490	0.69590
8	0.35950	0.74490	0.80410

Atom	x	y	z
1	0.35260	0.00890	0.01050
2	0.14740	0.50890	0.48950
3	0.64740	0.99110	0.98950
4	0.85260	0.49110	0.51050
(1/2,1/2,0)' + set click here to show and hide
5	0.85260	0.50890	0.01050
6	0.64740	0.00890	0.48950
7	0.14740	0.49110	0.98950
8	0.35260	0.99110	0.51050

Reference: Baum, M et al., PHYSICAL REVIEW B (2015) 91 214415
DOI: 10.1103/PhysRevB.91.214415
Atomic positions from: same reference

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

Transition Temperature: 9 K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
9.66180 8.79330 5.29460 90.00 107.33 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	0.89940	0.25000	4	m_x,0,m_z	0.3	0.0	1.8	1.73

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.89940	0.25000	m_x,0,m_z	0.30000	0.00000	1.80000
2	0.00000	0.10060	0.75000	m_x,0,m_z	0.30000	0.00000	1.80000
(1/2,1/2,0)' + set click here to show and hide
3	0.50000	0.39940	0.25000	-m_x,0,-m_z	-0.30000	0.00000	-1.80000
4	0.50000	0.60060	0.75000	-m_x,0,-m_z	-0.30000	0.00000	-1.80000

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

Active Irreps:

Irrep decomposition via

Comments:

NPD
positions from a 1.8K measurement
This commensurate phase only appears only in synthetic samples and coexists with the incommensurate phases reported for the natural samples (see entries #1.1.36 and #1.1.37).
Fe moment: 1.7(1) with an angle 11(8) with respect to the c direction. Moment components given here approximately complying with the moment modulus and direction reported in the reference.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep active: equivalent to MSG assignment

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

NaFeSi2O6 (#1.154)

NaFeSi₂O₆ (#1.154)