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	-y+2/3,x-y+1/3,z,+1	{ 3⁺₀₀₁ \| 2/3 1/3 0 }
3	-x+y+1/3,-x+2/3,z,+1	{ 3^-₀₀₁ \| 1/3 2/3 0 }
4	-x+y+1/3,-x+2/3,-z+1/2,+1	{ -6⁺₀₀₁ \| 1/3 2/3 1/2 }
5	x,y,-z+1/2,+1	{ m₀₀₁ \| 0 0 1/2 }
6	-y+2/3,x-y+1/3,-z+1/2,+1	{ -6^-₀₀₁ \| 2/3 1/3 1/2 }
7	x-y,-y,-z+1/2,-1	{ 2'₁₀₀ \| 0 0 1/2 }
8	y+2/3,x+1/3,-z+1/2,-1	{ 2'₁₁₀ \| 2/3 1/3 1/2 }
9	-x+1/3,-x+y+2/3,-z+1/2,-1	{ 2'₀₁₀ \| 1/3 2/3 1/2 }
10	-x+1/3,-x+y+2/3,z,-1	{ m'₂₁₀ \| 1/3 2/3 0 }
11	x-y,-y,z,-1	{ m'₁₂₀ \| 0 }
12	y+2/3,x+1/3,z,-1	{ m'_1-10 \| 2/3 1/3 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-y,x-y,z,+1	3⁺₀₀₁
3	-x+y,-x,z,+1	3^-₀₀₁
4	-x+y,-x,-z,+1	-6⁺₀₀₁
5	x,y,-z,+1	m₀₀₁
6	-y,x-y,-z,+1	-6^-₀₀₁
7	x-y,-y,-z,-1	2'₁₀₀
8	y,x,-z,-1	2'₁₁₀
9	-x,-x+y,-z,-1	2'₀₁₀
10	-x,-x+y,z,-1	m'₂₁₀
11	x-y,-y,z,-1	m'₁₂₀
12	y,x,z,-1	m'_1-10

Label	Atom type	x	y	z	Multiplicity
Cs1_1	Cs	0.33333	0.00000	0.75000	3
Cs1_2	Cs	0.66666	0.00000	0.25000	1
Cs1_3	Cs	0.33333	0.33333	0.25000	2
Br1_1	Br	0.33333	0.82837	0.25000	6
Br1_2	Br	0.17163	0.50497	0.25000	3
Br1_3	Br	0.33333	0.50497	0.75000	6
Br1_4	Br	0.49503	0.82837	0.75000	3

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.00000	0.00000	0.00000	m_x,0,m_z	3.00000	0.00000
2	0.66667	0.33333	0.00000	0,m_x,m_z	0.00000	3.00000
3	0.33333	0.66667	0.00000	-m_x,-m_x,m_z	-3.00000	-3.00000
4	0.33333	0.66667	0.50000	m_x,m_x,m_z	3.00000	3.00000
5	0.00000	0.00000	0.50000	-m_x,0,m_z	-3.00000	0.00000
6	0.66667	0.33333	0.50000	0,-m_x,m_z	0.00000	-3.00000

Atom	x	y	z
1	0.33333	0.00000	0.75000
2	0.66667	0.66666	0.75000
3	0.00000	0.33334	0.75000

Atom	x	y	z
1	0.66666	0.00000	0.25000

Atom	x	y	z
1	0.33333	0.33333	0.25000
2	0.00000	0.66667	0.25000

Atom	x	y	z
1	0.33333	0.82837	0.25000
2	0.83830	0.83829	0.25000
3	0.82837	0.33334	0.25000
4	0.50496	0.17163	0.25000
5	0.49504	0.66666	0.25000
6	0.00000	0.16171	0.25000

Atom	x	y	z
1	0.17163	0.50497	0.25000
2	0.16170	0.00000	0.25000
3	0.66667	0.49504	0.25000

Atom	x	y	z
1	0.33333	0.50497	0.75000
2	0.16170	0.16169	0.75000
3	0.50497	0.33334	0.75000
4	0.82836	0.49503	0.75000
5	0.17164	0.66666	0.75000
6	0.00000	0.83831	0.75000

Atom	x	y	z
1	0.49503	0.82837	0.75000
2	0.83830	0.00000	0.75000
3	0.66667	0.17164	0.75000

Reference: M. Eibschutz, R. C. Sherwood, F. S. L. Hsu, C. E. Cox, AIP Conference Proceedings 10, 684 (1973) (1973) 10 684 - ?
DOI: 10.1063/1.2946992
Atomic positions from: ICSD #2782

Parent space group (paramagnetic phase): P6₃/mmc (#194)
Propagation vector: k1 (1/3, 1/3, 0)

Transition Temperature: 8.3 K
Experiment Temperature: 4.5 K

Lattice parameters of the magnetic unit cell:
13.17920 13.17920 6.52000 90.00 90.00 120.00
Transformation from parent structure: (a-b,a+2b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P-62'm' (#189.225) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,b,c;-1/3,0,1/4)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: -6m'2' (26.5.99)
    [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\|
Mn1	Mn	0.00000	0.00000	0.00000	6	m_x,0,m_z	3.0(3)	0.0	0.0	3.00

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.00000	0.00000	0.00000	m_x,0,m_z	3.00000	0.00000
2	0.66667	0.33333	0.00000	0,m_x,m_z	0.00000	3.00000
3	0.33333	0.66667	0.00000	-m_x,-m_x,m_z	-3.00000	-3.00000
4	0.33333	0.66667	0.50000	m_x,m_x,m_z	3.00000	3.00000
5	0.00000	0.00000	0.50000	-m_x,0,m_z	-3.00000	0.00000
6	0.66667	0.33333	0.50000	0,-m_x,m_z	0.00000	-3.00000

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

Active Irreps:

label	dim. full irrep	dim. small irrep	direction	action	number of modes	presence
mK5	4	2	special	primary	1
mGM2+	1	1		secondary	1	no

Comments:

NSD
Position structure from another study at 293K
Probably the absolute orientation of the spin arrangement on the basal plane is undetermined. The orientation chosen is one of the non-equivalent possible ones that maximize the symmetry of the system.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
4-dim irrep along a special direction as primary
A secondary irrep spin ordering is allowed corresponding to the possible non-zero mz moment Mn component. It is a k=0 FM mode along c.
Consequently weak FM along c is to be expected, if this is the absolute orientation on the basal plane of the spins (For their other possible (perpendicular) orientation of maximal symmetry (MSG: P-6m2 N. 189.221) , no secondary irrep is allowed, mz=0, and weak FM is not possible).

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

CsMnBr3 (#1.0.35)

CsMnBr₃ (#1.0.35)