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
Ca1	Ca	0.98770	0.05670	0.24910	4
O1	O	0.09320	0.47300	0.24160	4
O2	O	0.71050	0.30600	0.04530	4
O3	O	0.19080	0.21450	0.95200	4

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	2.60000	0.00000	0.00000
2	0.00000	0.50000	0.50000	m_x,-m_y,m_z	2.60000	0.00000	0.00000

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	-1.41000	0.00000	0.00000
2	0.00000	0.50000	0.00000	m_x,-m_y,m_z	-1.41000	0.00000	0.00000

Atom	x	y	z
1	0.98770	0.05670	0.24910
2	0.01230	0.94330	0.75090
3	0.51230	0.55670	0.25090
4	0.48770	0.44330	0.74910

Atom	x	y	z
1	0.09320	0.47300	0.24160
2	0.90680	0.52700	0.75840
3	0.40680	0.97300	0.25840
4	0.59320	0.02700	0.74160

Atom	x	y	z
1	0.71050	0.30600	0.04530
2	0.28950	0.69400	0.95470
3	0.78950	0.80600	0.45470
4	0.21050	0.19400	0.54530

Atom	x	y	z
1	0.19080	0.21450	0.95200
2	0.80920	0.78550	0.04800
3	0.30920	0.71450	0.54800
4	0.69080	0.28550	0.45200

Reference: R. Morrow, K. Samanta, T. S. Dasgupta, J. Xiong, J. W. Freeland, D. Haskel, P. M. Woodward, Chem. Mater. (2021) 28 3666 - 3675
DOI: 10.1021/acs.chemmater.6b00254
Atomic positions from: ICSD #152447

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: 175 K
Experiment Temperature: 10 K

Lattice parameters of the magnetic unit cell:
5.36080 5.54300 7.61760 90.00 90.29 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\|
Ni1	Ni	0.50000	0.00000	0.00000	2	m_x,m_y,m_z	2.6	0.0	0.0	2.60
Os1	Os	0.50000	0.00000	0.50000	2	m_x,m_y,m_z	-1.41	0.0	0.0	1.41

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	2.60000	0.00000	0.00000
2	0.00000	0.50000	0.50000	m_x,-m_y,m_z	2.60000	0.00000	0.00000

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	-1.41000	0.00000	0.00000
2	0.00000	0.50000	0.00000	m_x,-m_y,m_z	-1.41000	0.00000	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:

X-ray magnetic circular dichroism. Data measured at 10K and at 5K are mentioned.
Non-standard setting P2_1/n of the parent space group
A similar structure is reported for Ca2CoOsO6, but the postional structure is not reported, and no positional structure for this compoound was found in the ICSD.
FM on the ac plane

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

Ca2NiOsO6 (#0.796)

Ca₂NiOsO₆ (#0.796)