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,-y,-z,+1	{ 2₁₀₀ \| 0 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	-x+y,y,z,+1	{ m₁₀₀ \| 0 }
5	-x+y,y,-z,-1	{ 2'₁₂₀ \| 0 }
6	-x,-y,z,-1	{ 2'₀₀₁ \| 0 }
7	x-y,-y,z,-1	{ m'₁₂₀ \| 0 }
8	x,y,-z,-1	{ m'₀₀₁ \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x-y,-y,-z,+1	2₁₀₀
3	-x,-y,-z,+1	-1
4	-x+y,y,z,+1	m₁₀₀
5	-x+y,y,-z,-1	2'₁₂₀
6	-x,-y,z,-1	2'₀₀₁
7	x-y,-y,z,-1	m'₁₂₀
8	x,y,-z,-1	m'₀₀₁

Label	Atom type	x	y	z	Multiplicity
Sn1	Sn	0.33333	0.66667	0.00000	2
Sn2	Sn	0.33333	0.66667	0.50000	2
Sn3	Sn	0.00000	0.00000	0.172(1)	2

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.50000	m_x,0,0	4.68000	0.00000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.25500	m_x,0,0	-2.18000	0.00000	0.00000
2	0.50000	0.00000	0.74500	m_x,0,0	-2.18000	0.00000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.00000	0.50000	0.25500	m_x,m_y,0	-2.18000
2	0.50000	0.50000	0.74500	m_x-m_y,-m_y,0	-2.18000
3	0.00000	0.50000	0.74500	m_x,m_y,0	-2.18000
4	0.50000	0.50000	0.25500	m_x-m_y,-m_y,0	-2.18000

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	0.50000
2	0.66666	0.33333	0.50000

Atom	x	y	z
1	0.00000	0.00000	0.17200
2	0.00000	0.00000	0.82800

Reference: B. Chafik, E. Idrissi, G. Venturini, B. Malaman, D. Fruchart, Journal of the Less-Common Metals (1991) 175 143 - 154
DOI: 10.1016/0022-5088(91)90359-C
Atomic positions from: same reference

Parent space group (paramagnetic phase): P6/mmm (#191)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 376 K
Experiment Temperature: 250 K

Lattice parameters of the magnetic unit cell:
5.50500 5.50500 8.99100 90.00 90.00 120.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Cmm'm' (#65.486) (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: m'm'm (8.4.27)
    [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\|
Ho1	Ho	0.00000	0.00000	0.50000	1	m_x,0,0	4.68(12)	4.68
Mn1_1	Mn	0.50000	0.00000	0.255(1)	2	m_x,0,0	-2.18(7)	2.18
Mn1_2	Mn	0.00000	0.50000	0.255	4	m_x,m_y,0	-2.18(7)	2.18

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.50000	m_x,0,0	4.68000	0.00000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.25500	m_x,0,0	-2.18000	0.00000	0.00000
2	0.50000	0.00000	0.74500	m_x,0,0	-2.18000	0.00000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.00000	0.50000	0.25500	m_x,m_y,0	-2.18000
2	0.50000	0.50000	0.74500	m_x-m_y,-m_y,0	-2.18000
3	0.00000	0.50000	0.74500	m_x,m_y,0	-2.18000
4	0.50000	0.50000	0.25500	m_x-m_y,-m_y,0	-2.18000

[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
mGM6+	2	2	special	primary	3
mGM3+	1	1		secondary	1	no

Comments:

NPD
Cell parameters from a determination at an unspecified temperature, probably 300K
Atomic positions from a determination at 250K
The direction of the spin on the basal ab plane is undetermined. Here a direction of maximal symmetry has been taken arbitrarily.
Below about 175K a phase transition takes place and the spins direction changes to an oblique direction with a component along c (see #0.703 and #0.704).
FM along a. Ferrimagnetic.

Comments (symmetry):

1k magnetic structure
2-dim irrep along a special direction as primary
One secondary irrep allowed by the MSG, but not present in the model. It adds one additional degrees of freedom to the spin arrangement.

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

HoMn6Sn6 (#0.705)

HoMn₆Sn₆ (#0.705)