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-y,z,+1	{ 3⁺₀₀₁ \| 0 }
3	-x+y,-x,z,+1	{ 3^-₀₀₁ \| 0 }
4	x-y,-y,-z,+1	{ 2₁₀₀ \| 0 }
5	y,x,-z,+1	{ 2₁₁₀ \| 0 }
6	-x,-x+y,-z,+1	{ 2₀₁₀ \| 0 }
7	-x+y,-x,-z,-1	{ -6'⁺₀₀₁ \| 0 }
8	x,y,-z,-1	{ m'₀₀₁ \| 0 }
9	-y,x-y,-z,-1	{ -6'^-₀₀₁ \| 0 }
10	-x,-x+y,z,-1	{ m'₂₁₀ \| 0 }
11	x-y,-y,z,-1	{ m'₁₂₀ \| 0 }
12	y,x,z,-1	{ m'_1-10 \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-y,x-y,z,+1	3⁺₀₀₁
3	-x+y,-x,z,+1	3^-₀₀₁
4	x-y,-y,-z,+1	2₁₀₀
5	y,x,-z,+1	2₁₁₀
6	-x,-x+y,-z,+1	2₀₁₀
7	-x+y,-x,-z,-1	-6'⁺₀₀₁
8	x,y,-z,-1	m'₀₀₁
9	-y,x-y,-z,-1	-6'^-₀₀₁
10	-x,-x+y,z,-1	m'₂₁₀
11	x-y,-y,z,-1	m'₁₂₀
12	y,x,z,-1	m'_1-10

Label	Atom type	x	y	z	Multiplicity
Ga1_1	Ga	0.24041	0.00000	0.00000	3
Ga1_2	Ga	0.24041	0.00000	0.66667	6
Ga1_3	Ga	0.24041	0.00000	0.16667	6
Ga1_4	Ga	0.24041	0.00000	0.50000	3
Ni1_1	Ni	0.00000	0.00000	0.08333	2
Ni1_2	Ni	0.00000	0.00000	0.58333	2
Ni1_3	Ni	0.00000	0.00000	0.25000	2
Ni2_1	Ni	0.33333	0.66667	0.00000	2
Ni2_2	Ni	0.33333	0.66667	0.33333	4
Ni2_3	Ni	0.33333	0.66667	0.16667	4
Ni2_4	Ni	0.33333	0.66667	0.50000	2

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.57754	0.00000	0.08333	m_x,0,m_z	1.40000
2	0.00000	0.57754	0.08333	0,m_x,m_z	1.40000
3	0.42246	0.42246	0.08333	-m_x,-m_x,m_z	1.40000
4	0.57754	0.00000	0.91667	m_x,0,-m_z	-1.40000
5	0.00000	0.57754	0.91667	0,m_x,-m_z	-1.40000
6	0.42246	0.42246	0.91667	-m_x,-m_x,-m_z	-1.40000

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.57754	0.00000	0.58333	m_x,0,m_z	1.40000
2	0.00000	0.57754	0.58333	0,m_x,m_z	1.40000
3	0.42246	0.42246	0.58333	-m_x,-m_x,m_z	1.40000
4	0.57754	0.00000	0.41667	m_x,0,-m_z	-1.40000
5	0.00000	0.57754	0.41667	0,m_x,-m_z	-1.40000
6	0.42246	0.42246	0.41667	-m_x,-m_x,-m_z	-1.40000

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.57754	0.00000	0.25000	m_x,0,m_z	-1.40000
2	0.00000	0.57754	0.25000	0,m_x,m_z	-1.40000
3	0.42246	0.42246	0.25000	-m_x,-m_x,m_z	-1.40000
4	0.57754	0.00000	0.75000	m_x,0,-m_z	1.40000
5	0.00000	0.57754	0.75000	0,m_x,-m_z	1.40000
6	0.42246	0.42246	0.75000	-m_x,-m_x,-m_z	1.40000

Atom	x	y
1	0.24041	0.00000
2	0.00000	0.24041
3	0.75959	0.75959

Atom	x	y	z
1	0.24041	0.00000	0.66667
2	0.00000	0.24041	0.66667
3	0.75959	0.75959	0.66667
4	0.24041	0.00000	0.33333
5	0.00000	0.24041	0.33333
6	0.75959	0.75959	0.33333

Atom	x	y	z
1	0.24041	0.00000	0.16667
2	0.00000	0.24041	0.16667
3	0.75959	0.75959	0.16667
4	0.24041	0.00000	0.83333
5	0.00000	0.24041	0.83333
6	0.75959	0.75959	0.83333

Atom	x	y	z
1	0.24041	0.00000	0.50000
2	0.00000	0.24041	0.50000
3	0.75959	0.75959	0.50000

Atom	x	y	z
1	0.00000	0.00000	0.08333
2	0.00000	0.00000	0.91667

Atom	x	y	z
1	0.00000	0.00000	0.58333
2	0.00000	0.00000	0.41667

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

Atom	x	y	z
1	0.33333	0.66667	0.00000
2	0.66666	0.33333	0.00000

Atom	x	y	z
1	0.33333	0.66667	0.33333
2	0.66666	0.33333	0.66667
3	0.33334	0.66667	0.66667
4	0.66667	0.33334	0.33333

Atom	x	y	z
1	0.33333	0.66667	0.16667
2	0.66666	0.33333	0.83333
3	0.33334	0.66667	0.83333
4	0.66667	0.33334	0.16667

Atom	x	y	z
1	0.33333	0.66667	0.50000
2	0.66666	0.33333	0.50000

Reference: H.Maletta, R. A. Robinson, A. C. Lawson, V. Sechovsky, L. Havela, L. Jirman, M. Divis, E. Bruck, F. R. De Boer, A. V. Andreev, K. H. J. Buschow, P. Burlet, Journal of Magnetism and Magnetic Materials (1992) 104-107 21 - 22
DOI: 10.1016/0304-8853(92)90684-G
Atomic positions from: ICSD #106739

Parent space group (paramagnetic phase): P-62m (#189)
Propagation vector(s):
k1 (0, 0, 1/6)
k2 (0, 0, 1/3)
k3 (0, 0, 1/2)

Transition Temperature: 38 K
Experiment Temperature: 3 K

Lattice parameters of the magnetic unit cell:
6.70120 6.70120 24.05270 90.00000 90.00000 120.00000
Transformation from parent structure: (a,b,6c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P-6'2m' (#189.224) (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: -6'm'2 (26.3.97)
    [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	z	Multiplicity	Symmetry constraints on M	M_z	\|M\|
U1_1	U	0.57754	0.08333	6	m_x,0,m_z	1.4(2)	1.40
U1_2	U	0.57754	0.58333	6	m_x,0,m_z	1.4(2)	1.40
U1_3	U	0.57754	0.25000	6	m_x,0,m_z	-1.4(2)	1.40

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.57754	0.00000	0.08333	m_x,0,m_z	1.40000
2	0.00000	0.57754	0.08333	0,m_x,m_z	1.40000
3	0.42246	0.42246	0.08333	-m_x,-m_x,m_z	1.40000
4	0.57754	0.00000	0.91667	m_x,0,-m_z	-1.40000
5	0.00000	0.57754	0.91667	0,m_x,-m_z	-1.40000
6	0.42246	0.42246	0.91667	-m_x,-m_x,-m_z	-1.40000

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.57754	0.00000	0.58333	m_x,0,m_z	1.40000
2	0.00000	0.57754	0.58333	0,m_x,m_z	1.40000
3	0.42246	0.42246	0.58333	-m_x,-m_x,m_z	1.40000
4	0.57754	0.00000	0.41667	m_x,0,-m_z	-1.40000
5	0.00000	0.57754	0.41667	0,m_x,-m_z	-1.40000
6	0.42246	0.42246	0.41667	-m_x,-m_x,-m_z	-1.40000

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.57754	0.00000	0.25000	m_x,0,m_z	-1.40000
2	0.00000	0.57754	0.25000	0,m_x,m_z	-1.40000
3	0.42246	0.42246	0.25000	-m_x,-m_x,m_z	-1.40000
4	0.57754	0.00000	0.75000	m_x,0,-m_z	1.40000
5	0.00000	0.57754	0.75000	0,m_x,-m_z	1.40000
6	0.42246	0.42246	0.75000	-m_x,-m_x,-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
mDT2[001/6]	2	1	special	primary	2
mDT2[001/3]	2	1	special	primary	2
mA2	1	1		secondary	1	yes
mGM2	1	1		secondary	1	no

Comments:

NPD
Position structure from a measurement at 60K
The NPD patterns at 3K were interpreted as having magnetic reflections with propagation vectors (0,0,1/6) and (0,0,1/3). This second vector cannot be considered as a magnetic harmonic of the first one, as it breaks further the symmetry of the system. Therefore the model is 2k magnetic ordering.
Moment magnitude is estimated from NSD data.

Comments (symmetry):

2k magnetic structure
2k-maximal symmetry
Two 2-dim full (k and -k) irreps with k-vectors (0,0,1/6) and (0,0,1/3) along special directions (special phase of the magnetic wave) are involved as primary irreps. Therefore two independent order parameters in the sense of Landau theory are present in the magnetic arrangement.
A secondary third order magnetic harmonic with k=(0,0,1/2) is also present.
A symmetry-allowed third harmonic of the primary wave vector (0 0 1/3) with k=0, involving the mx moment component, is not present.
The MSG is not compatible with FM

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

UNiGa (#2.88)