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	0.56159	0.12318	0.25000	2
Al1_2	Al	0.87682	0.43841	0.25000	4
Al2_1	Al	0.83769	0.67538	0.07540	4
Al2_2	Al	0.32462	0.16231	0.07540	8
Al3	Al	0.33333	0.66667	0.00866	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	0.19105	0.38210	0.25000	0,0,m_z	0.00000	0.00000	0.95000
2	0.80895	0.61790	0.75000	0,0,m_z	0.00000	0.00000	0.95000

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.61790	0.80895	0.25000	0,0,m_z	2.66000
2	0.38210	0.19105	0.75000	0,0,m_z	2.66000
3	0.80895	0.19105	0.75000	0,0,m_z	2.66000
4	0.19105	0.80895	0.25000	0,0,m_z	2.66000

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	0.56159	0.12318	0.25000
2	0.43841	0.87682	0.75000

Atom	x	y	z
1	0.87682	0.43841	0.25000
2	0.12318	0.56159	0.75000
3	0.43841	0.56159	0.75000
4	0.56159	0.43841	0.25000

Atom	x	y	z
1	0.83769	0.67538	0.07540
2	0.16231	0.32462	0.57540
3	0.16231	0.32462	0.92460
4	0.83769	0.67538	0.42460

Atom	x	y	z
1	0.32462	0.16231	0.07540
2	0.67538	0.83769	0.57540
3	0.67538	0.83769	0.92460
4	0.32462	0.16231	0.42460
5	0.16231	0.83769	0.92460
6	0.83769	0.16231	0.42460
7	0.83769	0.16231	0.07540
8	0.16231	0.83769	0.57540

Atom	x	y	z
1	0.33333	0.66667	0.00866
2	0.66667	0.33333	0.50866
3	0.66667	0.33333	0.99134
4	0.33333	0.66667	0.49134

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

Reference: D.I. Gorbunov, M.S. Henriques, A.V. Andreev, V. Eigner, A. Gukasov, X. Fabreges, Y. Skourski, V. Petricek and J. Wosnitza, Physical Review B (2016) 93.
DOI: 10.1103/physrevb.93.024407
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: 2 K

Lattice parameters of the magnetic unit cell:
8.85980 8.85980 9.61680 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\|
Nd1_1	Nd	0.19105	0.38210	0.25000	2	0,0,m_z	0.0	0.0	0.95(9)	0.95
Nd1_2	Nd	0.61790	0.80895	0.25000	4	0,0,m_z	0.0	0.0	2.66(1)	2.66

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.19105	0.38210	0.25000	0,0,m_z	0.00000	0.00000	0.95000
2	0.80895	0.61790	0.75000	0,0,m_z	0.00000	0.00000	0.95000

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.61790	0.80895	0.25000	0,0,m_z	2.66000
2	0.38210	0.19105	0.75000	0,0,m_z	2.66000
3	0.80895	0.19105	0.75000	0,0,m_z	2.66000
4	0.19105	0.80895	0.25000	0,0,m_z	2.66000

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

Comments:

NSD
Unusual ferromagnetic phase where a single parent Nd site splits into two symmetry-independent sites with different moments along c. The splitting is due to the action of an additional irrep of AFM character that breaks further the symmetry, apart from the FM mode.

Comments (symmetry):

1k magnetic structure
Two irreps are involved. From the viewpoint of the symmetry break the AFM 2-dim irrep mGM5+, along a special direction, is the only primary order parameter, but the amplitude of the symmetry-allowed FM mGM2+ mode is much larger, and cannot be considered for the transition mechanism a secondary induced effect, but an independent active irrep.

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

Nd3Ru4Al12 (#0.149)

Nd₃Ru₄Al₁₂ (#0.149)