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,-y,z+1/2,+1	{ 2₀₀₁ \| 0 0 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x,y,-z+1/2,+1	{ m₀₀₁ \| 0 0 1/2 }
5	x-y,-y,-z,-1	{ 2'₁₀₀ \| 0 }
6	-x+y,y,-z+1/2,-1	{ 2'₁₂₀ \| 0 0 1/2 }
7	-x+y,y,z,-1	{ m'₁₀₀ \| 0 }
8	x-y,-y,z+1/2,-1	{ m'₁₂₀ \| 0 0 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,-y,-z,-1	2'₁₀₀
6	-x+y,y,-z,-1	2'₁₂₀
7	-x+y,y,z,-1	m'₁₀₀
8	x-y,-y,z,-1	m'₁₂₀

Label	Atom type	x	y	z	Multiplicity
Ru1	Ru	0.00000	0.00000	0.00000	2
Ru2_1	Ru	0.50000	0.00000	0.00000	2
Ru2_2	Ru	0.00000	0.50000	0.00000	4
Al1_1	Al	0.56176	0.12352	0.25000	2
Al1_2	Al	0.87648	0.43824	0.25000	4
Al2_1	Al	0.83771	0.67542	0.07558	4
Al2_2	Al	0.32458	0.16229	0.07558	8
Al3	Al	0.33333	0.66667	0.00781	4
Al4	Al	0.00000	0.00000	0.25000	2

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.19165	0.38330	0.25000	0,0,m_z	0.00000	0.00000	3.10000
2	0.80835	0.61670	0.75000	0,0,m_z	0.00000	0.00000	3.10000

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.61670	0.80835	0.25000	0,0,m_z	1.40000
2	0.38330	0.19165	0.75000	0,0,m_z	1.40000
3	0.80835	0.19165	0.75000	0,0,m_z	1.40000
4	0.19165	0.80835	0.25000	0,0,m_z	1.40000

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

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

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

Atom	x	y	z
1	0.56176	0.12352	0.25000
2	0.43824	0.87648	0.75000

Atom	x	y	z
1	0.87648	0.43824	0.25000
2	0.12352	0.56176	0.75000
3	0.43824	0.56176	0.75000
4	0.56176	0.43824	0.25000

Atom	x	y	z
1	0.83771	0.67542	0.07558
2	0.16229	0.32458	0.57558
3	0.16229	0.32458	0.92442
4	0.83771	0.67542	0.42442

Atom	x	y	z
1	0.32458	0.16229	0.07558
2	0.67542	0.83771	0.57558
3	0.67542	0.83771	0.92442
4	0.32458	0.16229	0.42442
5	0.16229	0.83771	0.92442
6	0.83771	0.16229	0.42442
7	0.83771	0.16229	0.07558
8	0.16229	0.83771	0.57558

Atom	x	y	z
1	0.33333	0.66667	0.00781
2	0.66667	0.33333	0.50781
3	0.66667	0.33333	0.99219
4	0.33333	0.66667	0.49219

Atom	x	y	z
1	0.00000	0.00000	0.25000
2	0.00000	0.00000	0.75000

Reference: M.S. Henriques, D.I. Gorbunov, A.V. Andreev, X. Fabreges, A. Gukasov, M. Uhlarz, V. Petricek, B. Ouladdiaf and J. Wosnitza, Physical Review B (2018) 97 014431.
DOI: 10.1103/physrevb.97.014431
Atomic positions from: same reference

Parent space group (paramagnetic phase): P6₃/mmc (#194)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 39 K
Experiment Temperature: 10 K

Lattice parameters of the magnetic unit cell:
8.85800 8.85800 9.62400 90.00 90.00 120.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Cm'c'm (#63.462) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,a+2b,c;0,0,0)
    [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\|
Pr1_1	Pr	0.19165	0.38330	0.25000	2	0,0,m_z	0.0	0.0	3.1(3)	3.10
Pr1_2	Pr	0.61670	0.80835	0.25000	4	0,0,m_z	0.0	0.0	1.4(2)	1.40

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.19165	0.38330	0.25000	0,0,m_z	0.00000	0.00000	3.10000
2	0.80835	0.61670	0.75000	0,0,m_z	0.00000	0.00000	3.10000

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.61670	0.80835	0.25000	0,0,m_z	1.40000
2	0.38330	0.19165	0.75000	0,0,m_z	1.40000
3	0.80835	0.19165	0.75000	0,0,m_z	1.40000
4	0.19165	0.80835	0.25000	0,0,m_z	1.40000

[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
mGM5+	2	2	special	primary	1
mGM2+	1	1		secondary?	1	yes

Comments:

Single crystal ND
Below 7K another phase is stabilized with a spin reorientation (see #0.174)

Comments (symmetry):

1k magnetic structure
Very rare case, together with the other phase at lower temperature (see #0.174), where a strong magnetic splitting of a site is reported, with two atoms that are equivalent in the paramagnetic structure having very different spin moduli.
The reported symmetry breaking is reached through the presence of a spin mode according to a 2-dim irrep mGM5+ along a special direction, which accordingly must be taken as a primary order parameter. The MSG is not maximal and a secondary spin mode transforming according to the irrep mGM2+ and compatible with a higher hexagonal symmetry is also present in the spin arrangement. However, the amplitude of this second spin mode is much larger than the one that formally is the primary one. Being rather fundamental in the spin arrangement. Therefore its role does not seem to be a mere secondary induced effect,

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

Pr3Ru4Al12 (#0.173)

Pr₃Ru₄Al₁₂ (#0.173)