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

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 #189502

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:
4.76410 4.76410 31.03420 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: (1/3a-1/3b+1/3c,1/3a+2/3b+1/3c,c;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	2.44(9)	2.44	1.87(4)	3.07

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Ho1	Ho	0.00000	0.00000	0.00000	6
B1	B	0.00000	0.00000	0.37900	12
O1_1	O	0.30460	0.03010	0.37785	12
O1_2	O	0.96990	0.27450	0.37785	12
O1_3	O	0.72550	0.69540	0.37785	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	2.44000	2.44000	1.87000
(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	2.44000	2.44000	1.87000
(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	2.44000	2.44000	1.87000
(0,0,1/2)' + set click here to show and hide
4	0.00000	0.00000	0.75000	-m_x,-m_y,-m_z	-2.44000	-2.44000	-1.87000
(1/3,2/3,5/6)' + set click here to show and hide
5	0.33333	0.66667	0.08333	-m_x,-m_y,-m_z	-2.44000	-2.44000	-1.87000
(2/3,1/3,1/6)' + set click here to show and hide
6	0.66667	0.33333	0.41667	-m_x,-m_y,-m_z	-2.44000	-2.44000	-1.87000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Ho1:

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

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

Atom	x	y	z
1	0.00000	0.00000	0.37900
2	0.00000	0.00000	0.12100
(1/3,2/3,1/3) + set click here to show and hide
3	0.33333	0.66667	0.71233
4	0.33333	0.66667	0.45433
(2/3,1/3,2/3) + set click here to show and hide
5	0.66667	0.33333	0.04567
6	0.66667	0.33333	0.78767
(0,0,1/2)' + set click here to show and hide
7	0.00000	0.00000	0.87900
8	0.00000	0.00000	0.62100
(1/3,2/3,5/6)' + set click here to show and hide
9	0.33333	0.66667	0.21233
10	0.33333	0.66667	0.95433
(2/3,1/3,1/6)' + set click here to show and hide
11	0.66667	0.33333	0.54567
12	0.66667	0.33333	0.28767

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

Atom	x	y	z
1	0.30460	0.03010	0.37785
2	0.69540	0.96990	0.12215
(1/3,2/3,1/3) + set click here to show and hide
3	0.63793	0.69677	0.71118
4	0.02873	0.63657	0.45548
(2/3,1/3,2/3) + set click here to show and hide
5	0.97127	0.36343	0.04452
6	0.36207	0.30323	0.78882
(0,0,1/2)' + set click here to show and hide
7	0.30460	0.03010	0.87785
8	0.69540	0.96990	0.62215
(1/3,2/3,5/6)' + set click here to show and hide
9	0.63793	0.69677	0.21118
10	0.02873	0.63657	0.95548
(2/3,1/3,1/6)' + set click here to show and hide
11	0.97127	0.36343	0.54452
12	0.36207	0.30323	0.28882

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

Atom	x	y	z
1	0.96990	0.27450	0.37785
2	0.03010	0.72550	0.12215
(1/3,2/3,1/3) + set click here to show and hide
3	0.30323	0.94117	0.71118
4	0.36343	0.39217	0.45548
(2/3,1/3,2/3) + set click here to show and hide
5	0.63657	0.60783	0.04452
6	0.69677	0.05883	0.78882
(0,0,1/2)' + set click here to show and hide
7	0.96990	0.27450	0.87785
8	0.03010	0.72550	0.62215
(1/3,2/3,5/6)' + set click here to show and hide
9	0.30323	0.94117	0.21118
10	0.36343	0.39217	0.95548
(2/3,1/3,1/6)' + set click here to show and hide
11	0.63657	0.60783	0.54452
12	0.69677	0.05883	0.28882

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

Atom	x	y	z
1	0.72550	0.69540	0.37785
2	0.27450	0.30460	0.12215
(1/3,2/3,1/3) + set click here to show and hide
3	0.05883	0.36207	0.71118
4	0.60783	0.97127	0.45548
(2/3,1/3,2/3) + set click here to show and hide
5	0.39217	0.02873	0.04452
6	0.94117	0.63793	0.78882
(0,0,1/2)' + set click here to show and hide
7	0.72550	0.69540	0.87785
8	0.27450	0.30460	0.62215
(1/3,2/3,5/6)' + set click here to show and hide
9	0.05883	0.36207	0.21118
10	0.60783	0.97127	0.95548
(2/3,1/3,1/6)' + set click here to show and hide
11	0.39217	0.02873	0.54452
12	0.94117	0.63793	0.28882

[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	2.44(9)	2.44	1.87(4)	3.07

[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
mT1-	1	1		secondary	1	yes

Comments:

A similar structure is reported in the same reference for the analogous compound YCr(BO3)2 (see #1.190)
Positional structure taken from room temperature icsd 189502, but neglecting the small mixed occupancies of Ho 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

HoCr(BO3)2 (#1.191)

HoCr(BO₃)₂ (#1.191)