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

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,-z,+1	-1
1' + set click here to show and hide
3	x,y,z,-1	1'
4	-x,-y,-z,-1	-1'

Reference: R. Sinclair, H.D. Zhou, M. Lee, E.S. Choi, G. Li, T. Hong and S. Calder, Physical Review B (2017) 95 174410.
DOI: 10.1103/physrevb.95.174410
Atomic positions from: ICSD #189501

Parent space group (paramagnetic phase): R-3 (#148)
Propagation vector: k1 (0, 0, 3/2)

Transition Temperature: 8 K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
4.76210 4.76210 31.01260 90.00 90.00 120.00
Transformation from parent structure: (a,b,2c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P_S-1 (#2.7) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,-1/3a+1/3b-1/3c,-2/3a+2/3b+1/3c;0,0,1/4)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: -1.1' (2.2.4)
    [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]

Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cr1	Cr	0.00000	0.00000	0.25000	6	m_x,m_y,m_z	2.11	2.11	1.29	2.47

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Y1	Y	0.00000	0.00000	0.00000	6
B1	B	0.00000	0.00000	0.37885	12
O1_1	O	0.30550	0.03070	0.37845	12
O1_2	O	0.96930	0.27480	0.37845	12
O1_3	O	0.72520	0.69450	0.37845	12

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

Positions and magnetic moments of all atoms in unit cell, with magnetic moment relations explicitly given:

Magnetic atoms:

Set of atoms in the unit cell related by symmetry with the magnetic atom Cr1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.25000	m_x,m_y,m_z	2.11000	2.11000	1.29000
(1/3,2/3,1/3) + set click here to show and hide
2	0.33333	0.66667	0.58333	m_x,m_y,m_z	2.11000	2.11000	1.29000
(2/3,1/3,2/3) + set click here to show and hide
3	0.66667	0.33333	0.91667	m_x,m_y,m_z	2.11000	2.11000	1.29000
(2/3,1/3,1/6)' + set click here to show and hide
4	0.66667	0.33333	0.41667	-m_x,-m_y,-m_z	-2.11000	-2.11000	-1.29000
(0,0,1/2)' + set click here to show and hide
5	0.00000	0.00000	0.75000	-m_x,-m_y,-m_z	-2.11000	-2.11000	-1.29000
(1/3,2/3,5/6)' + set click here to show and hide
6	0.33333	0.66667	0.08333	-m_x,-m_y,-m_z	-2.11000	-2.11000	-1.29000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Y1:

Atom	x	y	z
1	0.00000	0.00000	0.00000
(1/3,2/3,1/3) + set click here to show and hide
2	0.33333	0.66667	0.33333
(2/3,1/3,2/3) + set click here to show and hide
3	0.66667	0.33333	0.66667
(2/3,1/3,1/6)' + set click here to show and hide
4	0.66667	0.33333	0.16667
(0,0,1/2)' + set click here to show and hide
5	0.00000	0.00000	0.50000
(1/3,2/3,5/6)' + set click here to show and hide
6	0.33333	0.66667	0.83333

Set of atoms in the unit cell related by symmetry with the atom B1:

Atom	x	y	z
1	0.00000	0.00000	0.37885
2	0.00000	0.00000	0.12115
(1/3,2/3,1/3) + set click here to show and hide
3	0.33333	0.66667	0.71218
4	0.33333	0.66667	0.45448
(2/3,1/3,2/3) + set click here to show and hide
5	0.66667	0.33333	0.04552
6	0.66667	0.33333	0.78782
(2/3,1/3,1/6)' + set click here to show and hide
7	0.66667	0.33333	0.54552
8	0.66667	0.33333	0.28782
(0,0,1/2)' + set click here to show and hide
9	0.00000	0.00000	0.87885
10	0.00000	0.00000	0.62115
(1/3,2/3,5/6)' + set click here to show and hide
11	0.33333	0.66667	0.21218
12	0.33333	0.66667	0.95448

Set of atoms in the unit cell related by symmetry with the atom O1_1:

Atom	x	y	z
1	0.30550	0.03070	0.37845
2	0.69450	0.96930	0.12155
(1/3,2/3,1/3) + set click here to show and hide
3	0.63883	0.69737	0.71178
4	0.02783	0.63597	0.45488
(2/3,1/3,2/3) + set click here to show and hide
5	0.97217	0.36403	0.04512
6	0.36117	0.30263	0.78822
(2/3,1/3,1/6)' + set click here to show and hide
7	0.97217	0.36403	0.54512
8	0.36117	0.30263	0.28822
(0,0,1/2)' + set click here to show and hide
9	0.30550	0.03070	0.87845
10	0.69450	0.96930	0.62155
(1/3,2/3,5/6)' + set click here to show and hide
11	0.63883	0.69737	0.21178
12	0.02783	0.63597	0.95488

Set of atoms in the unit cell related by symmetry with the atom O1_2:

Atom	x	y	z
1	0.96930	0.27480	0.37845
2	0.03070	0.72520	0.12155
(1/3,2/3,1/3) + set click here to show and hide
3	0.30263	0.94147	0.71178
4	0.36403	0.39187	0.45488
(2/3,1/3,2/3) + set click here to show and hide
5	0.63597	0.60813	0.04512
6	0.69737	0.05853	0.78822
(2/3,1/3,1/6)' + set click here to show and hide
7	0.63597	0.60813	0.54512
8	0.69737	0.05853	0.28822
(0,0,1/2)' + set click here to show and hide
9	0.96930	0.27480	0.87845
10	0.03070	0.72520	0.62155
(1/3,2/3,5/6)' + set click here to show and hide
11	0.30263	0.94147	0.21178
12	0.36403	0.39187	0.95488

Set of atoms in the unit cell related by symmetry with the atom O1_3:

Atom	x	y	z
1	0.72520	0.69450	0.37845
2	0.27480	0.30550	0.12155
(1/3,2/3,1/3) + set click here to show and hide
3	0.05853	0.36117	0.71178
4	0.60813	0.97217	0.45488
(2/3,1/3,2/3) + set click here to show and hide
5	0.39187	0.02783	0.04512
6	0.94147	0.63883	0.78822
(2/3,1/3,1/6)' + set click here to show and hide
7	0.39187	0.02783	0.54512
8	0.94147	0.63883	0.28822
(0,0,1/2)' + set click here to show and hide
9	0.72520	0.69450	0.87845
10	0.27480	0.30550	0.62155
(1/3,2/3,5/6)' + set click here to show and hide
11	0.05853	0.36117	0.21178
12	0.60813	0.97217	0.95488

[Hide]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cr1	Cr	0.00000	0.00000	0.25000	6	m_x,m_y,m_z	2.11	2.11	1.29	2.47

[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
mT2-T3-	2	2	general	primary	2	yes
mT1-	1	1		secondary	1	yes

Comments:

A similar structure is reported in the same reference for the analogous compound HoCr(BO3)2 (see #1.191)
Positional structure taken from room temperature icsd 189501, but neglecting the small mixed occupancies of Y and Cr sites.

Comments (symmetry):

The active primary order parameter belongs to the mT2-T3- irrep.
But the reported structure includes a secondary spin mode contribution of a secondary irrep (the spin component along z corresponds to mT1-,while the components along xy transform as mT2-T3-).
The apparently special direction of the spins on the xy plane with Sx=Sy is not forced by the active irrep, nor it corresponds to any special symmetry with respect to the parent symmetry. But the parent structure is pseudosymmetric with respect to the supergroup R-3m. If this higher group is taken as the parent symmetry, then the Sx=Sy is a special symmetry direction within the mT3 irrep of R-3m.

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

YCr(BO3)2 (#1.190)

YCr(BO₃)₂ (#1.190)