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+1/2,+1	{ 2₀₀₁ \| 1/2 1/2 1/2 }
3	-x+1/2,-y+1/2,-z+1/2,+1	{ -1 \| 1/2 1/2 1/2 }
4	x,y,-z,+1	{ m₀₀₁ \| 0 }
5	x+1/2,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 1/2 1/2 1/2 }
6	-x,y,-z,-1	{ 2'₀₁₀ \| 0 }
7	-x,y,z,-1	{ m'₁₀₀ \| 0 }
8	x+1/2,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 1/2 1/2 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁
3	-x,-y,-z,+1	-1
4	x,y,-z,+1	m₀₀₁
5	x,-y,-z,-1	2'₁₀₀
6	-x,y,-z,-1	2'₀₁₀
7	-x,y,z,-1	m'₁₀₀
8	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
Si1	Si	0.00000	0.00000	0.3797(5)	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	0,0,m_z	0.00000	0.00000	2.83000
2	0.50000	0.50000	0.50000	0,0,m_z	0.00000	0.00000	2.83000

Atom	x	y	z	Symmetry constraints on M	M_y	M_z
1	0.00000	0.50000	0.25000	0,m_y,m_z	-0.81000	1.39000
2	0.50000	0.00000	0.75000	0,-m_y,m_z	0.81000	1.39000
3	0.50000	0.00000	0.25000	0,m_y,m_z	-0.81000	1.39000
4	0.00000	0.50000	0.75000	0,-m_y,m_z	0.81000	1.39000

Atom	x	y	z
1	0.00000	0.00000	0.37970
2	0.50000	0.50000	0.87970
3	0.50000	0.50000	0.12030
4	0.00000	0.00000	0.62030

Reference: R. Welter, G. Venturini, D. Fruchart, B. Malaman, Journal of Alloys and Compounds (1993) 191 263 - 270
DOI: 10.1016/0925-8388(93)90075-X
Atomic positions from: ICSD #72479

Parent space group (paramagnetic phase): I4/mmm (#139)
Propagation vector(s):
k1 (0, 0, 0)
k2 (1, 1, 1)

Transition Temperature: 34 K
Experiment Temperature: 1.6 K

Lattice parameters of the magnetic unit cell:
3.996(3) 3.996 10.478(7) 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pmm'n' (#59.410) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (c,a,b;1/4,1/4,1/4)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: m'm'm (8.4.27)
    [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	0.00000	0.00000	0.00000	2	0,0,m_z	0.0	0.0	2.83(4)	2.83
Mn1	Mn	0.00000	0.50000	0.25000	4	0,m_y,m_z	0.0	-0.81	1.39	1.61

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	0,0,m_z	0.00000	0.00000	2.83000
2	0.50000	0.50000	0.50000	0,0,m_z	0.00000	0.00000	2.83000

Atom	x	y	z	Symmetry constraints on M	M_y	M_z
1	0.00000	0.50000	0.25000	0,m_y,m_z	-0.81000	1.39000
2	0.50000	0.00000	0.75000	0,-m_y,m_z	0.81000	1.39000
3	0.50000	0.00000	0.25000	0,m_y,m_z	-0.81000	1.39000
4	0.00000	0.50000	0.75000	0,-m_y,m_z	0.81000	1.39000

[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
mGM3+	1	1		primary	2
mM5-	2	2	special	primary	1

Comments:

NPD
The direction of Mn moment component on the basal plane is undetermined. Here a direction of maximal symmetry is chosen.
Between 382K and 34K, only the Mn moments are ordered (along z) in an AFM arrangement with a different MSG (see #1.493)
FM along c
Mn moment canting angle: 30(1) degrees
See #1.494 for a different model of the structure at a similar temperature, without magnetic ordering of the Nd atoms.

Comments (symmetry):

2k magnetic structure
k-maximal symmetry
2 irreps active as primary

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

NdMn2Si2 (#2.60)

NdMn₂Si₂ (#2.60)