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+1/2,y+1/2,-z,+1	{ 2₀₁₀ \| 1/2 1/2 0 }
(1/2,0,0)' + set click here to show and hide
3	x+1/2,y,z,-1	{ 1' \| 1/2 0 0 }
4	-x,y+1/2,-z,-1	{ 2'₀₁₀ \| 0 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,-z,+1	2₀₁₀
1' + set click here to show and hide
3	x,y,z,-1	1'
4	-x,y,-z,-1	2'₀₁₀

Label	Atom type	x	y	z	Multiplicity
Ni1	Ni	0.37500	0.25000	0.50000	4
As1	As	0.12500	0.25000	0.64390	4
O1	O	0.37500	0.25000	0.00000	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.12500	0.25000	0.14710	m_x,m_y,m_z	0.30000	-0.22000	0.00000
2	0.37500	0.75000	0.85290	-m_x,m_y,-m_z	-0.30000	-0.22000	0.00000
(1/2,0,0)' + set click here to show and hide
3	0.62500	0.25000	0.14710	-m_x,-m_y,-m_z	-0.30000	0.22000	0.00000
4	0.87500	0.75000	0.85290	m_x,-m_y,m_z	0.30000	0.22000	0.00000

Atom	x	y	z
1	0.37500	0.25000	0.50000
2	0.12500	0.75000	0.50000
(1/2,0,0)' + set click here to show and hide
3	0.87500	0.25000	0.50000
4	0.62500	0.75000	0.50000

Atom	x	y	z
1	0.12500	0.25000	0.64390
2	0.37500	0.75000	0.35610
(1/2,0,0)' + set click here to show and hide
3	0.62500	0.25000	0.64390
4	0.87500	0.75000	0.35610

Atom	x	y	z
1	0.37500	0.25000	0.00000
2	0.12500	0.75000	0.00000
(1/2,0,0)' + set click here to show and hide
3	0.87500	0.25000	0.00000
4	0.62500	0.75000	0.00000

Reference: S. Wu, W. Phelan, L. Liu, J. Morey, J. Tutmaher, J. Neuefeind, A. Huq, M.B. Stone, M. Feygenson, D.W. Tam, B.A. Frandsen, B. Trump, C. Wan, S. Dunsiger, T. McQueen, Y. Uemura and C. Broholm, Physical Review Letters (2019) 122 197203.
DOI: 10.1103/physrevlett.122.197203
Atomic positions from: same reference

Parent space group (paramagnetic phase): P4/nmm (#129)
Propagation vector: k1 (1/2, 0, 0)

Transition Temperature: 7.6 K
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
8.12420 4.06210 8.10580 90.00 90.00 90.00
Transformation from parent structure: (2a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P_a2₁ (#4.10) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,b,c;1/4,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2.1' (3.2.7)
    [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\|
Ce1	Ce	0.12500	0.25000	0.14710	4	m_x,m_y,m_z	0.3	-0.22	0.0	0.37

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.12500	0.25000	0.14710	m_x,m_y,m_z	0.30000	-0.22000	0.00000
2	0.37500	0.75000	0.85290	-m_x,m_y,-m_z	-0.30000	-0.22000	0.00000
(1/2,0,0)' + set click here to show and hide
3	0.62500	0.25000	0.14710	-m_x,-m_y,-m_z	-0.30000	0.22000	0.00000
4	0.87500	0.75000	0.85290	m_x,-m_y,m_z	0.30000	0.22000	0.00000

[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
mX1	4	2	special	primary	1
mX2	8	4	special	secondary	2

Comments:

NPD
muon spin rotation spectroscopy
Between 8.7 and 7.6K, above this phase, an incommensurate magnetic structure with only mX2 involved is reported

Comments (symmetry):

1k magnetic structure
2 multi-dimensional irreps active
It seems that not all possible much simpler spin arrangements compatible with a single irrep or with both were checked and constrasted with the experimental data. Apparently, the degrees of freedom allowed by the possible combination of the irrep independent spin basis functions were not considered.

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

CeNiAsO (#1.272)