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,-x+y,-z,+1	{ 2₀₁₀ \| 0 }
3	x,y,-z,-1	{ m'₀₀₁ \| 0 }
4	-x,-x+y,z,-1	{ m'₂₁₀ \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-x+y,-z,+1	2₀₁₀
3	x,y,-z,-1	m'₀₀₁
4	-x,-x+y,z,-1	m'₂₁₀

Label	Atom type	x	y	z	Multiplicity
Pd1	Pd	0.00000	0.00000	0.00000	1
Pd2	Pd	0.33333	0.66667	0.50000	2
In1_1	In	0.2428(35)	0.00000	0.50000	2
In1_2	In	0.00000	0.24280	0.50000	1

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.58490	0.00000	0.00000	m_x,m_y,0	0.00000	1.80000	0.00000
2	0.41510	0.41510	0.00000	-m_x,-m_x+m_y,0	0.00000	1.80000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.58490	0.00000	0,m_y,0	0.00000	1.80000	0.00000

Atom	x	y	z
1	0.00000	0.00000	0.00000

Atom	x	y	z
1	0.33333	0.66667	0.50000
2	0.66667	0.33334	0.50000

Atom	x	y	z
1	0.24280	0.00000	0.50000
2	0.75720	0.75720	0.50000

Atom	x	y	z
1	0.00000	0.24280	0.50000

Reference: L. Gondek, S. Baran, A. Szytula, D. Kaczorowski, J. Hernandez-Velasco, Journal of Magnetism and Magnetic Materials (2005) 285 272 - 278
DOI: 10.1016/j.jmmm.2004.08.002
Atomic positions from: ICSD #153005

Parent space group (paramagnetic phase): P-62m (#189)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 30 K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
7.6734(21) 7.6734(21) 3.9928(10) 90.00 90.00 120.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Am'm'2 (#38.191) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (c,2a+b,b;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: m'm'2 (7.4.23)
    [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_1	Nd	0.5849(13)	0.00000	0.00000	2	m_x,m_y,0	0.0	1.8(1)	0.0	1.80
Nd1_2	Nd	0.00000	0.58490	0.00000	1	0,m_y,0	0.0	1.8(1)	0.0	1.80

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.58490	0.00000	0.00000	m_x,m_y,0	0.00000	1.80000	0.00000
2	0.41510	0.41510	0.00000	-m_x,-m_x+m_y,0	0.00000	1.80000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.58490	0.00000	0,m_y,0	0.00000	1.80000	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	presence
mGM6	2	2	special	primary	2
mGM2	1	1		primary	1	no

Comments:

NPD
Ferromagnet
FM along b
At 15K the Nd moment is reported to change and deviate from the basal plane (see #0.977). This implies in principle a different MSG and a different phase, with two primary irreps involved.

Comments (symmetry):

1k magnetic structure
2-dim irrep along a special direction as primary irrep
Secondary 1-dim irrep is symmetry allowed, but not present.

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

NdPdIn (#0.976)