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	{ -1 \| 0 }
3	-x+y,y,-z+1/2,-1	{ 2'₁₂₀ \| 0 0 1/2 }
4	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	-1
3	-x+y,y,-z,-1	2'₁₂₀
4	x-y,-y,z,-1	m'₁₂₀

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Ho1	Ho	0.33333	0.66667	0.06310	1.	4	m_x,m_y,m_z	4.4(1)	0.0	4.6(1)	6.37

Label	Atom type	x	y	z	Occupancy	Multiplicity
Co1	Co	0.00000	0.00000	0.00000	0.46	2
Ga1	Ga	0.00000	0.00000	0.00000	0.54	2
Co2_1	Co	0.83000	0.66000	0.25000	0.74	2
Co2_2	Co	0.34000	0.17000	0.25000	0.74	4
Ga2_1	Ga	0.83000	0.66000	0.25000	0.26	2
Ga2_2	Ga	0.34000	0.17000	0.25000	0.26	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.33333	0.66667	0.06310	m_x,m_y,m_z	4.40000	4.60000
2	0.66667	0.33333	0.93690	m_x,m_y,m_z	4.40000	4.60000
3	0.33334	0.66667	0.43690	m_x-m_y,-m_y,m_z	4.40000	4.60000
4	0.66666	0.33333	0.56310	m_x-m_y,-m_y,m_z	4.40000	4.60000

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

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

Atom	x	y	z
1	0.83000	0.66000	0.25000
2	0.17000	0.34000	0.75000

Atom	x	y	z
1	0.34000	0.17000	0.25000
2	0.66000	0.83000	0.75000
3	0.83000	0.17000	0.25000
4	0.17000	0.83000	0.75000

Atom	x	y	z
1	0.83000	0.66000	0.25000
2	0.17000	0.34000	0.75000

Atom	x	y	z
1	0.34000	0.17000	0.25000
2	0.66000	0.83000	0.75000
3	0.83000	0.17000	0.25000
4	0.17000	0.83000	0.75000

Reference: F. Yuan, J.E. Greedan, C. Boyer and Y. Mozharivskyj, Journal of Solid State Chemistry (2018) 257 1-8.
DOI: 10.1016/j.jssc.2017.09.019
Atomic positions from: ICSD #259335

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

Transition Temperature: 31 K
Experiment Temperature: 3.5 K

Lattice parameters of the magnetic unit cell:
5.20270 5.20270 8.42480 90.00 90.00 120.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: C2'/c' (#15.89) (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: 2'/m' (5.5.16)
    [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\|
Ho1	Ho	0.33333	0.66667	0.06310	4	m_x,m_y,m_z	4.4(1)	0.0	4.6(1)	6.37

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.33333	0.66667	0.06310	m_x,m_y,m_z	4.40000	4.60000
2	0.66667	0.33333	0.93690	m_x,m_y,m_z	4.40000	4.60000
3	0.33334	0.66667	0.43690	m_x-m_y,-m_y,m_z	4.40000	4.60000
4	0.66666	0.33333	0.56310	m_x-m_y,-m_y,m_z	4.40000	4.60000

[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
mGM2+	1	1		primary	1
mGM6+	2	2	special	primary	1
mGM5+	2	2	special	secondary	1

Comments:

NPD
Position structure from a determination at 280K
FM on the plane xz (or equivalent symmetry-related planes in the domain related arrangements)

Comments (symmetry):

1k magnetic structure
Two irreps as primary: two order parameters involved in the sense of Landau theory.

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

Ho(Co0.667Ga0.333)2 (#0.493)

Ho(Co_0.667Ga_0.333)₂ (#0.493)