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-y+1/3,-y+2/3,-z+1/6,-1	{ 2'₁₀₀ \| 1/3 2/3 1/6 }
4	-x+y+1/3,y+2/3,z+1/6,-1	{ m'₁₀₀ \| 1/3 2/3 1/6 }
(1/3,2/3,2/3) + set click here to show and hide
5	x+1/3,y+2/3,z+2/3,+1	{ 1 \| 1/3 2/3 2/3 }
6	-x+1/3,-y+2/3,-z+2/3,+1	{ -1 \| 1/3 2/3 2/3 }
7	x-y+2/3,-y+1/3,-z+5/6,-1	{ 2'₁₀₀ \| 2/3 1/3 5/6 }
8	-x+y+2/3,y+1/3,z+5/6,-1	{ m'₁₀₀ \| 2/3 1/3 5/6 }
(2/3,1/3,1/3) + set click here to show and hide
9	x+2/3,y+1/3,z+1/3,+1	{ 1 \| 2/3 1/3 1/3 }
10	-x+2/3,-y+1/3,-z+1/3,+1	{ -1 \| 2/3 1/3 1/3 }
11	x-y,-y,-z+1/2,-1	{ 2'₁₀₀ \| 0 0 1/2 }
12	-x+y,y,z+1/2,-1	{ m'₁₀₀ \| 0 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,-z,+1	-1
3	x-y,-y,-z,-1	2'₁₀₀
4	-x+y,y,z,-1	m'₁₀₀

Label	Atom type	x	y	z	Multiplicity
O1_1	O	0.30618(6)	0.00000	0.25000	6
O1_2	O	0.00000	0.30618(6)	0.25000	12

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.35532	m_x,m_y,m_z	4.11800	0.00000	0.00000
2	0.00000	0.00000	0.64468	m_x,m_y,m_z	4.11800	0.00000	0.00000
3	0.33333	0.66667	0.81134	-m_x+m_y,m_y,m_z	-4.11800	0.00000	0.00000
4	0.33333	0.66667	0.52199	-m_x+m_y,m_y,m_z	-4.11800	0.00000	0.00000
(1/3,2/3,2/3) + set click here to show and hide
5	0.33333	0.66667	0.02199	m_x,m_y,m_z	4.11800	0.00000	0.00000
6	0.33333	0.66667	0.31134	m_x,m_y,m_z	4.11800	0.00000	0.00000
7	0.66667	0.33333	0.47801	-m_x+m_y,m_y,m_z	-4.11800	0.00000	0.00000
8	0.66667	0.33333	0.18866	-m_x+m_y,m_y,m_z	-4.11800	0.00000	0.00000
(2/3,1/3,1/3) + set click here to show and hide
9	0.66667	0.33333	0.68866	m_x,m_y,m_z	4.11800	0.00000	0.00000
10	0.66667	0.33333	0.97801	m_x,m_y,m_z	4.11800	0.00000	0.00000
11	0.00000	0.00000	0.14468	-m_x+m_y,m_y,m_z	-4.11800	0.00000	0.00000
12	0.00000	0.00000	0.85532	-m_x+m_y,m_y,m_z	-4.11800	0.00000	0.00000

Atom	x	y	z
1	0.30618	0.00000	0.25000
2	0.69382	0.00000	0.75000
(1/3,2/3,2/3) + set click here to show and hide
3	0.63951	0.66667	0.91667
4	0.02715	0.66667	0.41667
(2/3,1/3,1/3) + set click here to show and hide
5	0.97285	0.33333	0.58333
6	0.36049	0.33333	0.08333

Atom	x	y	z
1	0.00000	0.30618	0.25000
2	0.00000	0.69382	0.75000
3	0.02715	0.36049	0.91667
4	0.63951	0.97285	0.41667
(1/3,2/3,2/3) + set click here to show and hide
5	0.33333	0.97285	0.91667
6	0.33333	0.36049	0.41667
7	0.36049	0.02715	0.58333
8	0.97285	0.63951	0.08333
(2/3,1/3,1/3) + set click here to show and hide
9	0.66667	0.63951	0.58333
10	0.66667	0.02715	0.08333
11	0.69382	0.69382	0.25000
12	0.30618	0.30618	0.75000

Reference: A.H. Hill, F. Jiao, P.G. Bruce, A. Harrison, W. Kockelmann and C. Ritter, Chemistry of Materials (2008) 20 4891-4899.
DOI: 10.1021/cm800009s
Atomic positions from: same reference

Parent space group (paramagnetic phase): R-3c (#167)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 955 K
Experiment Temperature: 300 K

Lattice parameters of the magnetic unit cell:
5.035128(4) 5.035128(4) 13.75809(10) 90.00 90.00 120.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: C2'/c' (#15.89) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (1/3a+2/3b+2/3c,-a,-1/3a-2/3b+1/3c;0,1/2,0)
    [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\|
Fe1	Fe	0.00000	0.00000	0.355322(16)	12	m_x,m_y,m_z	4.118(6)	0.0	0.0	4.12

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.35532	m_x,m_y,m_z	4.11800	0.00000	0.00000
2	0.00000	0.00000	0.64468	m_x,m_y,m_z	4.11800	0.00000	0.00000
3	0.33333	0.66667	0.81134	-m_x+m_y,m_y,m_z	-4.11800	0.00000	0.00000
4	0.33333	0.66667	0.52199	-m_x+m_y,m_y,m_z	-4.11800	0.00000	0.00000
(1/3,2/3,2/3) + set click here to show and hide
5	0.33333	0.66667	0.02199	m_x,m_y,m_z	4.11800	0.00000	0.00000
6	0.33333	0.66667	0.31134	m_x,m_y,m_z	4.11800	0.00000	0.00000
7	0.66667	0.33333	0.47801	-m_x+m_y,m_y,m_z	-4.11800	0.00000	0.00000
8	0.66667	0.33333	0.18866	-m_x+m_y,m_y,m_z	-4.11800	0.00000	0.00000
(2/3,1/3,1/3) + set click here to show and hide
9	0.66667	0.33333	0.68866	m_x,m_y,m_z	4.11800	0.00000	0.00000
10	0.66667	0.33333	0.97801	m_x,m_y,m_z	4.11800	0.00000	0.00000
11	0.00000	0.00000	0.14468	-m_x+m_y,m_y,m_z	-4.11800	0.00000	0.00000
12	0.00000	0.00000	0.85532	-m_x+m_y,m_y,m_z	-4.11800	0.00000	0.00000

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

Active Irreps:

label	dim. full irrep	dim. small irrep	direction	action	presence
mGM3+	2	2	special	primary
mGM2+	1	1		secondary	no

Comments:

weak ferromagnetic component along the (1,2,0) direction, perpendicular to the x direction of about 0.004 muB, not explicitly included in the model.
FM component along z is also allowed by the symmetry of the phase.
A spin flop transition with the alignment of the spins along z takes place at 259 K (Morin transition).

Comments (symmetry):

1k magnetic structure.
non-maximal magnetic symmetry.
possible non-zero mz component corresponds to a secondary irrep.

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

Fe2O3-alpha (#0.65)

Fe₂O_3-alpha (#0.65)