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+1/2,-y+1/2,-z,+1	{ 2₁₀₀ \| 1/2 1/2 0 }
3	x,-y,z+1/2,+1	{ m₀₁₀ \| 0 0 1/2 }
4	x+1/2,y+1/2,-z+1/2,+1	{ m₀₀₁ \| 1/2 1/2 1/2 }
5	-x,y,-z+1/2,-1	{ 2'₀₁₀ \| 0 0 1/2 }
6	-x+1/2,-y+1/2,z+1/2,-1	{ 2'₀₀₁ \| 1/2 1/2 1/2 }
7	-x,-y,-z,-1	{ -1' \| 0 }
8	-x+1/2,y+1/2,z,-1	{ m'₁₀₀ \| 1/2 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,-z,+1	2₁₀₀
3	x,-y,z,+1	m₀₁₀
4	x,y,-z,+1	m₀₀₁
5	-x,y,-z,-1	2'₀₁₀
6	-x,-y,z,-1	2'₀₀₁
7	-x,-y,-z,-1	-1'
8	-x,y,z,-1	m'₁₀₀

Label	Atom type	x	y	z	Multiplicity
Ta1	Ta	0.16230	0.32930	0.75190	8
O1	O	0.09940	0.40450	0.43060	8
O2	O	0.08290	0.10860	0.89470	8
O3	O	0.25880	0.12920	0.58380	8

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.00000	0.17350	0.25000	m_x,0,m_z	3.25000	2.73000
2	0.50000	0.32650	0.75000	m_x,0,-m_z	3.25000	-2.73000
3	0.00000	0.82650	0.75000	-m_x,0,-m_z	-3.25000	-2.73000
4	0.50000	0.67350	0.25000	-m_x,0,m_z	-3.25000	2.73000

Atom	x	y	z
1	0.16230	0.32930	0.75190
2	0.66230	0.17070	0.24810
3	0.16230	0.67070	0.25190
4	0.66230	0.82930	0.74810
5	0.83770	0.32930	0.74810
6	0.33770	0.17070	0.25190
7	0.83770	0.67070	0.24810
8	0.33770	0.82930	0.75190

Atom	x	y	z
1	0.09940	0.40450	0.43060
2	0.59940	0.09550	0.56940
3	0.09940	0.59550	0.93060
4	0.59940	0.90450	0.06940
5	0.90060	0.40450	0.06940
6	0.40060	0.09550	0.93060
7	0.90060	0.59550	0.56940
8	0.40060	0.90450	0.43060

Atom	x	y	z
1	0.08290	0.10860	0.89470
2	0.58290	0.39140	0.10530
3	0.08290	0.89140	0.39470
4	0.58290	0.60860	0.60530
5	0.91710	0.10860	0.60530
6	0.41710	0.39140	0.39470
7	0.91710	0.89140	0.10530
8	0.41710	0.60860	0.89470

Atom	x	y	z
1	0.25880	0.12920	0.58380
2	0.75880	0.37080	0.41620
3	0.25880	0.87080	0.08380
4	0.75880	0.62920	0.91620
5	0.74120	0.12920	0.91620
6	0.24120	0.37080	0.08380
7	0.74120	0.87080	0.41620
8	0.24120	0.62920	0.58380

Reference: S. Klein, H. Weitzel, Acta Cryst. A (1976) 32 587 - 591
DOI: 10.1107/S0567739476001253
Atomic positions from: ICSD #15857

Parent space group (paramagnetic phase): Pbcn (#60)
Propagation vector: k1 (0, 0, 0)
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
14.42190 5.75130 5.08160 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pb'cn (#60.419) (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: m'mm (8.3.26)
    [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\|
Mn1	Mn	0.00000	0.17350	0.25000	4	m_x,0,m_z	3.25	0.0	2.73	4.24

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.00000	0.17350	0.25000	m_x,0,m_z	3.25000	2.73000
2	0.50000	0.32650	0.75000	m_x,0,-m_z	3.25000	-2.73000
3	0.00000	0.82650	0.75000	-m_x,0,-m_z	-3.25000	-2.73000
4	0.50000	0.67350	0.25000	-m_x,0,m_z	-3.25000	2.73000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM3-	1	1	primary	2

Comments:

NPD
Position structure is not given. Here the one from a determination at room temperature from another work is used.
Transition temperature is not specified
Moment canting angle with respect to the a-axis: 40(2) degrees

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

MnTa2O6 (#0.818)

MnTa₂O₆ (#0.818)