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 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,-z,+1	-1

Label	Atom type	x	y	z	Multiplicity
Y1_1	Y	0.97980	0.07130	0.25000	2
Y1_2	Y	0.47980	0.42870	0.75000	2
O1_1	O	0.11060	0.46200	0.25070	2
O1_2	O	0.61060	0.03800	0.74930	2
O2_1	O	0.69380	0.31100	0.05450	2
O2_2	O	0.19380	0.18900	0.94550	2
O3_1	O	0.31240	0.70260	0.55790	2
O3_2	O	0.81240	0.79740	0.44210	2

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.00000	m_x,m_y,m_z	0.49000	0.89000	0.30000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	-0.49000	-0.89000	-0.30000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.50000	m_x,m_y,m_z	0.49000	0.89000	-0.30000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.50000	m_x,m_y,m_z	-0.49000	-0.89000	0.30000

Atom	x	y	z
1	0.97980	0.07130	0.25000
2	0.02020	0.92870	0.75000

Atom	x	y	z
1	0.47980	0.42870	0.75000
2	0.52020	0.57130	0.25000

Atom	x	y	z
1	0.11060	0.46200	0.25070
2	0.88940	0.53800	0.74930

Atom	x	y	z
1	0.61060	0.03800	0.74930
2	0.38940	0.96200	0.25070

Atom	x	y	z
1	0.69380	0.31100	0.05450
2	0.30620	0.68900	0.94550

Atom	x	y	z
1	0.19380	0.18900	0.94550
2	0.80620	0.81100	0.05450

Atom	x	y	z
1	0.31240	0.70260	0.55790
2	0.68760	0.29740	0.44210

Atom	x	y	z
1	0.81240	0.79740	0.44210
2	0.18760	0.20260	0.55790

Reference: M. Reehuis, C. Ulrich, P. Pattison, B. Ouladdiaf, M. C. Rheinstadter, M. Ohl, L. P. Regnault, M. Miyasaka, Y. Tokura, B. Keimer, PHYSICAL REVIEW B (2006) 73 094440
DOI: 10.1103/PhysRevB.73.094440
Atomic positions from: ICSD #155478

Parent space group (paramagnetic phase): P2₁/b11 (#14) (non-standard)
Transformation to a standard setting: (c,a,b;0,0,0)
    [View matrix form]
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 116 K
Experiment Temperature: 85 K

Lattice parameters of the magnetic unit cell:
5.27650 5.62400 7.53980 89.98 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P-1 (#2.4) (standard setting)
    [View symmetry operations]
Transformation to a standard setting: (a,b,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: -1.1 (2.1.3)
    [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\|
V1_1	V	0.00000	0.50000	0.00000	1	m_x,m_y,m_z	0.49(3)	0.89(2)	0.30(4)	1.06
V1_2	V	0.50000	0.00000	0.00000	1	m_x,m_y,m_z	-0.49(3)	-0.89(2)	-0.30(4)	1.06
V2_1	V	0.00000	0.50000	0.50000	1	m_x,m_y,m_z	0.49(3)	0.89(2)	-0.30(4)	1.06
V2_2	V	0.50000	0.00000	0.50000	1	m_x,m_y,m_z	-0.49(3)	-0.89(2)	0.30(4)	1.06

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.00000	m_x,m_y,m_z	0.49000	0.89000	0.30000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	-0.49000	-0.89000	-0.30000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.50000	m_x,m_y,m_z	0.49000	0.89000	-0.30000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.50000	m_x,m_y,m_z	-0.49000	-0.89000	0.30000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM1+	1	1	primary	6
mGM2+	1	1	primary	6

Comments:

NPD
Non-standard P2_1/b11 parent setting
The relative sign of the V moment components along c with respect to the components on the ab plane is not specified in the paper. Depending on its value two physically inequivalent arrangements are possible. Not clear if the data allowed to discriminate this relative sign. Here one of the two possibilities has been arbitrarily chosen.

Comments (symmetry):

1k nagnetic structure
Peculiar structure with two irreps involved forced by the collinearity of the arrangement on the ab plane.
The positional structure deviates only slightly from the Pbnm space group. With respect to this higher parent symmetry, the reported spin arrangement also requires two irreps of the Pbnm space group (see #0.786 for a similar structure with this higher parent space group).

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

YVO3 (#0.788)

YVO₃ (#0.788)