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+1/2,y+1/2,-z,-1	{ 2'₀₁₀ \| 1/2 1/2 0 }
4	x+1/2,-y+1/2,z,-1	{ m'₀₁₀ \| 1/2 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,-z,+1	-1
3	-x,y,-z,-1	2'₀₁₀
4	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
F1	F	0.00180	0.23530	0.12010	4
F2	F	0.26250	0.02090	0.90310	4
F3	F	0.05620	0.92420	0.28920	4
F4	F	0.93530	0.56530	0.28880	4
K1	K	0.74650	0.30500	0.48700	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	2.55000	0.42000	1.18000
2	0.50000	0.50000	0.00000	m_x,-m_y,m_z	2.55000	-0.42000	1.18000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	-2.55000	-0.42000	-1.18000
2	0.00000	0.50000	0.00000	m_x,-m_y,m_z	-2.55000	0.42000	-1.18000

Atom	x	y	z
1	0.00180	0.23530	0.12010
2	0.99820	0.76470	0.87990
3	0.49820	0.73530	0.87990
4	0.50180	0.26470	0.12010

Atom	x	y	z
1	0.26250	0.02090	0.90310
2	0.73750	0.97910	0.09690
3	0.23750	0.52090	0.09690
4	0.76250	0.47910	0.90310

Atom	x	y	z
1	0.05620	0.92420	0.28920
2	0.94380	0.07580	0.71080
3	0.44380	0.42420	0.71080
4	0.55620	0.57580	0.28920

Atom	x	y	z
1	0.93530	0.56530	0.28880
2	0.06470	0.43470	0.71120
3	0.56470	0.06530	0.71120
4	0.43530	0.93470	0.28880

Atom	x	y	z
1	0.74650	0.30500	0.48700
2	0.25350	0.69500	0.51300
3	0.75350	0.80500	0.51300
4	0.24650	0.19500	0.48700

Reference: M.C. Moron, F. Palacio and J. Rodriguez-Carvajal, Journal of Physics: Condensed Matter (1993) 5 4909-4928.
DOI: 10.1088/0953-8984/5/28/007
Atomic positions from: ICSD #73590

Parent space group (paramagnetic phase): P2₁/a (#14) (non-standard)
Transformation to a standard setting: (-c,b,a;0,0,0)
    [View matrix form]
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 5.2 K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
7.68300 7.62900 5.74440 90.00 90.40 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2₁'/c' (#14.79) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (-c,b,a;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\|
Mn1	Mn	0.00000	0.00000	0.00000	2	m_x,m_y,m_z	2.55(4)	0.42(7)	1.18(7)	2.83
Mn2	Mn	0.50000	0.00000	0.00000	2	m_x,m_y,m_z	-2.55	-0.42	-1.18	2.83

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	2.55000	0.42000	1.18000
2	0.50000	0.50000	0.00000	m_x,-m_y,m_z	2.55000	-0.42000	1.18000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	-2.55000	-0.42000	-1.18000
2	0.00000	0.50000	0.00000	m_x,-m_y,m_z	-2.55000	0.42000	-1.18000

[Show all magnetic atoms in unit cell and their moment relations]

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM2+	1	1	primary	6

Comments:

NPD
Position structure from a determination at 19.1K
Non-standard parent setting P2_1/a

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (2 possible)
1-dim irrep as primary

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https://www.cryst.ehu.es

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

KMnF4 (#0.328)

KMnF₄ (#0.328)