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 }
3	-x+1/2,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 1/2 1/2 1/2 }
4	x+1/2,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 1/2 1/2 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,-z,+1	-1
3	-x,y,-z,-1	2'₀₁₀
4	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
Sr1	Sr	0.50356	0.51235	0.25004	4
O1	O	0.22560	0.19170	0.95690	4
O2	O	0.31180	0.72710	0.95690	4
O3	O	0.41031	0.98420	0.23172	4

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	0.00000	4.92000	0.00000
2	0.00000	0.50000	0.00000	m_x,-m_y,m_z	0.00000	-4.92000	0.00000

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	0.00000	1.94000	0.00000
2	0.00000	0.50000	0.50000	m_x,-m_y,m_z	0.00000	-1.94000	0.00000

Atom	x	y	z
1	0.50356	0.51235	0.25004
2	0.49644	0.48765	0.74996
3	0.99644	0.01235	0.24996
4	0.00356	0.98765	0.75004

Atom	x	y	z
1	0.22560	0.19170	0.95690
2	0.77440	0.80830	0.04310
3	0.27440	0.69170	0.54310
4	0.72560	0.30830	0.45690

Atom	x	y	z
1	0.31180	0.72710	0.95690
2	0.68820	0.27290	0.04310
3	0.18820	0.22710	0.54310
4	0.81180	0.77290	0.45690

Atom	x	y	z
1	0.41031	0.98420	0.23172
2	0.58969	0.01580	0.76828
3	0.08969	0.48420	0.26828
4	0.91031	0.51580	0.73172

Reference: D. T. Adroja, S. Sharma, C. RitteR, A. D. Hillier, D. Le, C. V. Tomy, R. Singh, R. I. Smith, M. Koza, A. Sundaresan, S. Langridge, PHYSICAL REVIEW B (2020) 101 094413
DOI: 10.1103/PhysRevB.101.094413
Atomic positions from: ICSD #188479

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

Transition Temperature: 39.5 K
Experiment Temperature: 1.7 K

Lattice parameters of the magnetic unit cell:
5.77740 5.79480 8.18480 90.00 90.18 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2₁'/c' (#14.79) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,b,-a+c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2'/m' (5.5.16)
    [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\|
Dy1	Dy	0.50000	0.00000	0.50000	2	m_x,m_y,m_z	0.0	4.92(10)	0.0	4.92
Ru1	Ru	0.50000	0.00000	0.00000	2	m_x,m_y,m_z	0.0	1.94(7)	0.0	1.94

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	0.00000	4.92000	0.00000
2	0.00000	0.50000	0.00000	m_x,-m_y,m_z	0.00000	-4.92000	0.00000

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	0.00000	1.94000	0.00000
2	0.00000	0.50000	0.50000	m_x,-m_y,m_z	0.00000	-1.94000	0.00000

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

Active Irreps:

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

Comments:

NPD
A second magnetic anomaly is detected in the specific heat at 36K. No clear evidence of it in the NPD.
Non standard P2_1/n parent space group
Position structure is not given. Here a room temperature model from another study retrieved from the ICSD is used.
FM on the plane ac

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep

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

Sr2DyRuO6 (#0.790)

Sr₂DyRuO₆ (#0.790)