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	{ m₁₀₀ \| 1/2 1/2 0 }
3	x+1/2,-y+1/2,-z,-1	{ 2'₁₀₀ \| 1/2 1/2 0 }
4	-x,-y,-z,-1	{ -1' \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,z,+1	m₁₀₀
3	x,-y,-z,-1	2'₁₀₀
4	-x,-y,-z,-1	-1'

Label	Atom type	x	y	z	Multiplicity
B1	B	0.00000	0.00000	0.20710	4
B2	B	0.08810	0.58810	0.50000	4
B3_1	B	0.17280	0.03620	0.50000	4
B3_2	B	0.96380	0.17280	0.50000	4

Atom	x	y	Symmetry constraints on M	M_x	M_y	M_z
1	0.31800	0.81800	m_x,m_y,m_z	1.30000	-1.30000	0.20000
2	0.18200	0.31800	m_x,-m_y,-m_z	1.30000	1.30000	-0.20000
3	0.81800	0.68200	-m_x,m_y,m_z	-1.30000	-1.30000	0.20000
4	0.68200	0.18200	-m_x,-m_y,-m_z	-1.30000	1.30000	-0.20000

Atom	x	y	z
1	0.00000	0.00000	0.20710
2	0.50000	0.50000	0.20710
3	0.50000	0.50000	0.79290
4	0.00000	0.00000	0.79290

Atom	x	y	z
1	0.08810	0.58810	0.50000
2	0.41190	0.08810	0.50000
3	0.58810	0.91190	0.50000
4	0.91190	0.41190	0.50000

Atom	x	y	z
1	0.17280	0.03620	0.50000
2	0.32720	0.53620	0.50000
3	0.67280	0.46380	0.50000
4	0.82720	0.96380	0.50000

Atom	x	y	z
1	0.96380	0.17280	0.50000
2	0.53620	0.67280	0.50000
3	0.46380	0.32720	0.50000
4	0.03620	0.82720	0.50000

Reference: N. Metoki, H. Yamauchi, M. Matsuda, J.A. Fernandez-Baca, R. Watanuki and M. Hagihala, Physical Review B (2018) 97 174416.
DOI: 10.1103/physrevb.97.174416
Atomic positions from: J. Phys. Soc. Japan 86, 044705 (2017)

Parent space group (paramagnetic phase): P4/mbm (#127)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 17.2 K
Experiment Temperature: 7.0 K

Lattice parameters of the magnetic unit cell:
7.23460 7.23460 4.11010 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2₁'/c (#14.77) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (c,a,b;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2'/m (5.3.14)
    [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\|
Nd1	Nd	0.31800	0.81800	0.00000	4	m_x,m_y,m_z	1.3	-1.3	0.2	1.85

Atom	x	y	Symmetry constraints on M	M_x	M_y	M_z
1	0.31800	0.81800	m_x,m_y,m_z	1.30000	-1.30000	0.20000
2	0.18200	0.31800	m_x,-m_y,-m_z	1.30000	1.30000	-0.20000
3	0.81800	0.68200	-m_x,m_y,m_z	-1.30000	-1.30000	0.20000
4	0.68200	0.18200	-m_x,-m_y,-m_z	-1.30000	1.30000	-0.20000

[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	presence
mGM3-	1	1		primary	1
mGM5-	2	2	special	primary	1
mGM4-	1	1		secondary	1	no

Comments:

Polarized NSD
So-called phase II (between 17.2K and 7.0K). Below 7.0K coexistence with incommensurate phase.
Position structure from a determination at 30K in the paramagnetic phase, retrieved from a different publication.

Comments (symmetry):

1k magnetic structure
Two 1-dim irreps as primary. Irrep mGM3- (MSG P4/m'bm dominant)
See #0.491 for a previous different model of the same phase proposed by the same authors from the analysis of NPD data. This structure is presented as a correction to this previous model.

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

NdB4 (#0.492)

NdB₄ (#0.492)