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	-y,-x,-z+1/2,-1	{ 2'_1-10 \| 0 0 1/2 }
4	y,x,-z,-1	{ 2'₁₁₀ \| 0 }
5	-x,-y,-z,-1	{ -1' \| 0 }
6	x,y,-z+1/2,-1	{ m'₀₀₁ \| 0 0 1/2 }
7	y,x,z+1/2,+1	{ m_1-10 \| 0 0 1/2 }
8	-y,-x,z,+1	{ m₁₁₀ \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁
3	-y,-x,-z,-1	2'_1-10
4	y,x,-z,-1	2'₁₁₀
5	-x,-y,-z,-1	-1'
6	x,y,-z,-1	m'₀₀₁
7	y,x,z,+1	m_1-10
8	-y,-x,z,+1	m₁₁₀

Label	Atom type	x	y	z	Occupancy	Multiplicity
Cu1	Cu	0.333333	0.666667	0.250000	0.94(1)	2
Zn1	Zn	0.333333	0.666667	0.54108(4)	1	4
P1	P	0.333333	0.666667	0.07302(8)	1	4
P2	P	0.333333	0.666667	0.750000	0.94(2)	2

Atom	z	Symmetry constraints on M	M_x	M_y
1	0.15612	m_x,m_x,0	1.00000	1.00000
2	0.65612	-m_x,-m_x,0	-1.00000	-1.00000
3	0.34388	m_x,m_x,0	1.00000	1.00000
4	0.84388	-m_x,-m_x,0	-1.00000	-1.00000

Atom	x	y	z
1	0.33333	0.66667	0.25000
2	0.66667	0.33333	0.75000

Atom	x	y	z
1	0.33333	0.66667	0.54108
2	0.66667	0.33333	0.04108
3	0.33333	0.66667	0.95892
4	0.66667	0.33333	0.45892

Atom	x	y	z
1	0.33333	0.66667	0.07302
2	0.66667	0.33333	0.57302
3	0.33333	0.66667	0.42698
4	0.66667	0.33333	0.92698

Atom	x	y	z
1	0.33333	0.66667	0.75000
2	0.66667	0.33333	0.25000

Reference: A. F. May, C. Tabata, S. Okamoto, B. R. Ortiz, A. D. Christianson, J. Yan, K. Kaneko, M. A. McGuire, Phys. Rev. Materials (2025) 9 024406
DOI: 10.1103/PhysRevMaterials.9.024406
Atomic positions from: same reference

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

Transition Temperature: 40.3 K
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
4.099 4.099 22.160 90 90 120
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Cmcm' (#63.461) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a+b,-a+b,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: m'mm (8.3.26)
    [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	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Eu1	Eu	0.000000	0.000000	0.15612(2)		4	m_x,m_x,0	1.	1.	0.0	1.00

Atom	z	Symmetry constraints on M	M_x	M_y
1	0.15612	m_x,m_x,0	1.00000	1.00000
2	0.65612	-m_x,-m_x,0	-1.00000	-1.00000
3	0.34388	m_x,m_x,0	1.00000	1.00000
4	0.84388	-m_x,-m_x,0	-1.00000	-1.00000

[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
mGM5-	2	2	special	primary	1

Comments:

SND
Positional structure from a determination at 296K
The model proposed is very approximate from the comparison of some magnetic reflections. A quantitative refinement was not performed.
The Eu moments direction on the xy plane is undetermined. Here the high symmetry direction [1 1 0] is taken arbitrarily. Moment magnitude is also unknown and it is given here a unity value

Comments (symmetry):

1k magnetic structure
2-dim irrep along a special direction
The reported uudd structure transforms according to the two-dimensional magnetic irrep Gamma5- (mGM5-). Choosing the special in-plane direction [1 1 0] gives the maximal-symmetry MSG Cmcm' (BNS 63.461). Other in-plane directions are symmetry-related domains or, for a general direction, can have lower magnetic symmetry.

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

Eu2CuZn2P3 (#0.1188)

Eu₂CuZn₂P₃ (#0.1188)