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	{ m₀₁₀ \| 0 }
4	x+1/2,y+1/2,-z,+1	{ m₀₀₁ \| 1/2 1/2 0 }
5	-x+1/2,y+1/2,-z,-1	{ 2'₀₁₀ \| 1/2 1/2 0 }
6	-x,-y,z,-1	{ 2'₀₀₁ \| 0 }
7	-x+1/2,-y+1/2,-z,-1	{ -1' \| 1/2 1/2 0 }
8	-x,y,z,-1	{ m'₁₀₀ \| 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
As1	As	0.00000	0.50000	0.1746(2)	2
O1	O	0.50000	0.50000	0.50000	2

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	0,m_y,0	0.00000	-3.33000	0.00000
2	0.50000	0.50000	0.00000	0,-m_y,0	0.00000	3.33000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.63033	0,m_y,0	0.00000	-1.93000	0.00000
2	0.50000	0.00000	0.36967	0,-m_y,0	0.00000	1.93000	0.00000

Atom	x	y	z
1	0.00000	0.50000	0.17460
2	0.50000	0.00000	0.82540

Atom	x	y	z
1	0.50000	0.50000	0.50000
2	0.00000	0.00000	0.50000

Reference: N. Emery, E. J. Wildman, J. M. S. Skakle, A. C. Mclaughlin, R. I. Smith, A. N. Fitch, PHYSICAL REVIEW B (2011) 83 144429
DOI: 10.1103/PhysRevB.83.144429
Atomic positions from: same reference

Parent space group (paramagnetic phase): P4/nmm (#129)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 10 K
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
4.04831(2) 4.04831 8.8808(2) 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;1/4,-1/4,1/2)
    [View matrix form]

BNS Magnetic Space Group: Pm'mn (#59.407) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,b,c;1/4,1/4,0)
    [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	0.00000	0.00000	2	0,m_y,0	0.0	-3.33(4)	0.0	3.33
Nd1	Nd	0.00000	0.50000	0.63033(9)	2	0,m_y,0	0.0	-1.93(4)	0.0	1.93

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	0,m_y,0	0.00000	-3.33000	0.00000
2	0.50000	0.50000	0.00000	0,-m_y,0	0.00000	3.33000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.63033	0,m_y,0	0.00000	-1.93000	0.00000
2	0.50000	0.00000	0.36967	0,-m_y,0	0.00000	1.93000	0.00000

[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
mGM5-	2	2	special	primary	2

Comments:

NPD
Position structure from a determination at 290K
Above 10K up to 335K, only Mn moments are ordered in another with a different MSG (see entry #0.620)
The direction of the moments on the basal plane is undetermined. A direction, which corresponds to a maximal symmetry has been chosen.
See entry #0.622 for a similar model of this phase, but with a significantly different Mn moment magnitude, and different transitions temperatures.
The value of the Mn moment magnitude in the text of the paper (3.54) differs from the one in the supplemental material. This latter has been assumed to be correct.

Comments (symmetry):

1k magnetic structure
k-maximal symmetry
2-dim irrep along a special direction as primary

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

NdMnAsO (#0.621)