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+1/3,x-y+2/3,z,+1	{ 3⁺₀₀₁ \| 1/3 2/3 0 }
3	-x+y+2/3,-x+1/3,z,+1	{ 3^-₀₀₁ \| 2/3 1/3 0 }
4	x-y+2/3,-y+1/3,z,-1	{ m'₁₂₀ \| 2/3 1/3 0 }
5	y,x,z,-1	{ m'_1-10 \| 0 }
6	-x+1/3,-x+y+2/3,z,-1	{ m'₂₁₀ \| 1/3 2/3 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	m'₁₂₀
5	y,x,z,-1	m'_1-10
6	-x,-x+y,z,-1	m'₂₁₀

Label	Atom type	x	y	z	Multiplicity
Se1_1	Se	0.00000	0.33333	0.25000	2
Se1_2	Se	0.33333	0.33333	0.75000	3
Se1_3	Se	0.66666	0.66667	0.25000	1

Atom	x	y	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	m_x,m_x,m_z	-1.95000	-1.95000	-2.90000
2	0.33333	0.66667	-m_x,0,m_z	1.95000	0.00000	-2.90000
3	0.66667	0.33333	0,-m_x,m_z	0.00000	1.95000	-2.90000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.50000	m_x,m_x,m_z	1.95000	1.95000	2.90000
2	0.33333	0.66667	0.50000	-m_x,0,m_z	-1.95000	0.00000	2.90000
3	0.66667	0.33333	0.50000	0,-m_x,m_z	0.00000	-1.95000	2.90000

Atom	x	y	z
1	0.00000	0.33333	0.25000
2	0.33334	0.00000	0.25000

Atom	x	y	z
1	0.33333	0.33333	0.75000
2	0.00000	0.66667	0.75000
3	0.66667	0.00000	0.75000

Atom	x	y	z
1	0.66666	0.66667	0.25000

Reference: L.M. Corliss, N. Elliott, J.M. Hastings and R.L. Sass, Physical Review (1961) 122 1402-1406.
DOI: 10.1103/physrev.122.1402
Atomic positions from: ICSD #626717

Parent space group (paramagnetic phase): P6₃/mmc (#194)
Propagation vector(s):
k1 (1/3, 1/3, 0)
k2 (0, 0, 0)

Transition Temperature: 300 K
Experiment Temperature: 4.2 K

Lattice parameters of the magnetic unit cell:
6.37390 6.37390 6.02000 90.00 90.00 120.00
Transformation from parent structure: (a-b,a+2b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P31m' (#157.55) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a+b,-a,c;2/3,5/3,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 3m' (19.3.70)
    [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\|
Cr1_1	Cr	0.00000	0.00000	0.00000	3	m_x,m_x,m_z	-1.95	-1.95	-2.9	3.49
Cr1_2	Cr	0.00000	0.00000	0.50000	3	m_x,m_x,m_z	1.95	1.95	2.9	3.49

Atom	x	y	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	m_x,m_x,m_z	-1.95000	-1.95000	-2.90000
2	0.33333	0.66667	-m_x,0,m_z	1.95000	0.00000	-2.90000
3	0.66667	0.33333	0,-m_x,m_z	0.00000	1.95000	-2.90000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.50000	m_x,m_x,m_z	1.95000	1.95000	2.90000
2	0.33333	0.66667	0.50000	-m_x,0,m_z	-1.95000	0.00000	2.90000
3	0.66667	0.33333	0.50000	0,-m_x,m_z	0.00000	-1.95000	2.90000

[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
mK5	4	2	special	primary	1
mGM4+	1	1		primary	1
mK6	4	2	special	secondary	1	no
mGM2+	1	1		secondary	1	no

Comments:

NPD
Position structure from a determination at room temperature (icsd)
Only the z component of the Cr moment was determined, the component on the basal plane is estimated assuming a total moment agrreeing with the theoretical value of 4 muB.

Comments (symmetry):

1k magnetic structure
Two primary irreps with wavevectors (1/3,1/3,0) and (0,0,0) are present, which implies that two order parameters are involved
The second primary irrep corresponds to a k=0 arrangement of the z spin components, which is not however a third harmonc of the primary mK5 modulation, and it breaks further the system symmetry.
Secondary irreps are symmtry allowed, but are not present in the model.
The structure is proposed using ad-hoc arguments. It seems that possible alternative simpler models with a single primary irrep were not systematically crosschecked.

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

CrSe (#2.35)