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	-y,x,z,+1	{ 4⁺₀₀₁ \| 0 }
3	y,-x,z,+1	{ 4^-₀₀₁ \| 0 }
4	-x,-y,z,+1	{ 2₀₀₁ \| 0 }
5	-x,-y,-z,-1	{ -1' \| 0 }
6	y,-x,-z,-1	{ -4'⁺₀₀₁ \| 0 }
7	-y,x,-z,-1	{ -4'^-₀₀₁ \| 0 }
8	x,y,-z,-1	{ m'₀₀₁ \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-y,x,z,+1	4⁺₀₀₁
3	y,-x,z,+1	4^-₀₀₁
4	-x,-y,z,+1	2₀₀₁
5	-x,-y,-z,-1	-1'
6	y,-x,-z,-1	-4'⁺₀₀₁
7	-y,x,-z,-1	-4'^-₀₀₁
8	x,y,-z,-1	m'₀₀₁

Label	Atom type	x	y	z	Multiplicity
B1_1	B	0.00000	0.00000	0.20710	2
B1_2	B	0.50000	0.50000	0.79290	2
B2	B	0.08810	0.58810	0.50000	4
B3_1	B	0.17280	0.03620	0.50000	4
B3_2	B	0.32720	0.53620	0.50000	4

Atom	x	y	Symmetry constraints on M	M_x	M_y
1	0.31800	0.81800	m_x,m_y,0	0.99000	-1.85000
2	0.18200	0.31800	-m_y,m_x,0	1.85000	0.99000
3	0.81800	0.68200	m_y,-m_x,0	-1.85000	-0.99000
4	0.68200	0.18200	-m_x,-m_y,0	-0.99000	1.85000

Atom	x	y	z
1	0.00000	0.00000	0.20710
2	0.00000	0.00000	0.79290

Atom	x	y	z
1	0.50000	0.50000	0.79290
2	0.50000	0.50000	0.20710

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	0.96380	0.17280	0.50000
3	0.03620	0.82720	0.50000
4	0.82720	0.96380	0.50000

Atom	x	y	z
1	0.32720	0.53620	0.50000
2	0.46380	0.32720	0.50000
3	0.53620	0.67280	0.50000
4	0.67280	0.46380	0.50000

Reference: H. Yamauchi, N. Metoki, R. Watanuki, K. Suzuki, H. Fukazawa, S. Chi and J.A. Fernandez-Baca, Journal of the Physical Society of Japan (2017) 86 044705.
DOI: 10.7566/jpsj.86.044705
Atomic positions from: same reference

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

Transition Temperature: 17.2K K
Experiment Temperature: 7.5 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: P4/m' (#83.46) (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: 4/m' (11.4.38)
    [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,0	0.99	-1.85	0.0	2.10

Atom	x	y	Symmetry constraints on M	M_x	M_y
1	0.31800	0.81800	m_x,m_y,0	0.99000	-1.85000
2	0.18200	0.31800	-m_y,m_x,0	1.85000	0.99000
3	0.81800	0.68200	m_y,-m_x,0	-1.85000	-0.99000
4	0.68200	0.18200	-m_x,-m_y,0	-0.99000	1.85000

[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	1
mGM1-	1	1	primary	1

Comments:

NPD
So-called phase II (between 17.2K and 7.0K)
Position structure from a determination at 30K in the paramagnetic phase

Comments (symmetry):

1k magnetic structure
Two 1-dim irreps as primary. irrep mGM3- (MSG P4/m'bm dominant)
The two configurations with the irrep basis modes added or substracted, which in the original article are considered different models equally fitting the data, are in fact equivalent structures, representing domain-related spin arrangements.

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

NdB4 (#0.491)

NdB₄ (#0.491)