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	{ 2₀₀₁ \| 0 0 1/2 }
3	x,x-y,z,+1	{ m₀₁₀ \| 0 }
4	-x,-x+y,z+1/2,+1	{ m₂₁₀ \| 0 0 1/2 }
5	-x,-x+y,-z,-1	{ 2'₀₁₀ \| 0 }
6	x,x-y,-z+1/2,-1	{ 2'₂₁₀ \| 0 0 1/2 }
7	-x,-y,-z,-1	{ -1' \| 0 }
8	x,y,-z+1/2,-1	{ m'₀₀₁ \| 0 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁
3	x,x-y,z,+1	m₀₁₀
4	-x,-x+y,z,+1	m₂₁₀
5	-x,-x+y,-z,-1	2'₀₁₀
6	x,x-y,-z,-1	2'₂₁₀
7	-x,-y,-z,-1	-1'
8	x,y,-z,-1	m'₀₀₁

Label	Atom type	x	y	z	Multiplicity
Ru1_1	Ru	0.00000	0.50000	0.00000	2
Ru1_2	Ru	0.50000	0.00000	0.00000	4
Ru2	Ru	0.00000	0.00000	0.00000	2
Al1_1	Al	0.67620	0.83810	0.57770	4
Al1_2	Al	0.83810	0.67620	0.07770	8
Al2_1	Al	0.87800	0.43900	0.25000	2
Al2_2	Al	0.56100	0.43900	0.25000	4
Al3	Al	0.33333	0.66667	0.01890	4
Al4	Al	0.00000	0.00000	0.25000	2

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.60980	0.80490	0.25000	0,m_y,0	0.00000	-2.50000	0.00000
2	0.39020	0.19510	0.75000	0,-m_y,0	0.00000	2.50000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.19510	0.80490	0.25000	m_x,m_y,0	-2.50000	-2.50000
2	0.80490	0.19510	0.75000	-m_x,-m_y,0	2.50000	2.50000
3	0.19510	0.39020	0.25000	-m_x,-m_x+m_y,0	2.50000	0.00000
4	0.80490	0.60980	0.75000	m_x,m_x-m_y,0	-2.50000	0.00000

Atom	x	y	z
1	0.00000	0.50000	0.00000
2	0.00000	0.50000	0.50000

Atom	x	y	z
1	0.50000	0.00000	0.00000
2	0.50000	0.00000	0.50000
3	0.50000	0.50000	0.00000
4	0.50000	0.50000	0.50000

Atom	x	y	z
1	0.00000	0.00000	0.00000
2	0.00000	0.00000	0.50000

Atom	x	y	z
1	0.67620	0.83810	0.57770
2	0.32380	0.16190	0.07770
3	0.32380	0.16190	0.42230
4	0.67620	0.83810	0.92230

Atom	x	y	z
1	0.83810	0.67620	0.07770
2	0.16190	0.32380	0.57770
3	0.83810	0.16190	0.07770
4	0.16190	0.83810	0.57770
5	0.16190	0.83810	0.92230
6	0.83810	0.16190	0.42230
7	0.16190	0.32380	0.92230
8	0.83810	0.67620	0.42230

Atom	x	y	z
1	0.87800	0.43900	0.25000
2	0.12200	0.56100	0.75000

Atom	x	y	z
1	0.56100	0.43900	0.25000
2	0.43900	0.56100	0.75000
3	0.56100	0.12200	0.25000
4	0.43900	0.87800	0.75000

Atom	x	y	z
1	0.33333	0.66667	0.01890
2	0.66667	0.33333	0.51890
3	0.66667	0.33334	0.98110
4	0.33333	0.66666	0.48110

Atom	x	y	z
1	0.00000	0.00000	0.25000
2	0.00000	0.00000	0.75000

Reference: R. Troc, M. Pasturel, O. Tougait, A.P. Sazonov, A. Gukasov, C. Sulkowski and H. Noël, Physical Review B (2012) 85.
DOI: 10.1103/physrevb.85.064412
Atomic positions from: ICSD #163985

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

Transition Temperature: 9.5 K
Experiment Temperature: 1.6 K

Lattice parameters of the magnetic unit cell:
8.8300 8.8300 9.4296 90.0000 90.0000 120.0000
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Cmcm' (#63.461) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (b,-2a-b,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: m'mm (8.3.26)
    [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\|
U1_1	U	0.60980	0.80490	0.25000	2	0,m_y,0	0.0	-2.5	0.0	2.50
U1_2	U	0.19510	0.80490	0.25000	4	m_x,m_y,0	-2.5	-2.5	0.0	2.50

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.60980	0.80490	0.25000	0,m_y,0	0.00000	-2.50000	0.00000
2	0.39020	0.19510	0.75000	0,-m_y,0	0.00000	2.50000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.19510	0.80490	0.25000	m_x,m_y,0	-2.50000	-2.50000
2	0.80490	0.19510	0.75000	-m_x,-m_y,0	2.50000	2.50000
3	0.19510	0.39020	0.25000	-m_x,-m_x+m_y,0	2.50000	0.00000
4	0.80490	0.60980	0.75000	m_x,m_x-m_y,0	-2.50000	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
mGM5-	2	2	special	primary
mGM2-	1	1		secondary	yes

Comments:

NSD
position Al2 of icsd_163985 corrected to be 6h

Comments (symmetry):

1k magnetic structure
reference mentions only one irrep but two irreps are involved in the model.
The amplitude of the secondary irrep mGM2- has a specific relation with that of the primary irrep mode to produce the spin relations of the model. A switch of the direction of the spin of U1_1 is sufficient to pass to a model with only the irrep mGM2- (P63/m'mc).

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

U3Ru4Al12 (#0.12)

U₃Ru₄Al₁₂ (#0.12)