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 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,-z,+1	-1

Label	Atom type	x	y	z	Multiplicity
F1_1	F	0.99970	0.24090	0.10010	2
F1_2	F	0.50030	0.74090	0.89990	2
F2_1	F	0.26200	0.01560	0.91660	2
F2_2	F	0.23800	0.51560	0.08340	2
F3_1	F	0.04890	0.93840	0.28330	2
F3_2	F	0.45110	0.43840	0.71670	2
F4_1	F	0.94720	0.56000	0.28540	2
F4_2	F	0.55280	0.06000	0.71460	2
Rb1_1	Rb	0.74600	0.29400	0.48300	2
Rb1_2	Rb	0.75400	0.79400	0.51700	2

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	1.97000	1.97000	1.03000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.50000	0.00000	m_x,m_y,m_z	-1.97000	-1.97000	-1.03000

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	1.97000	1.97000	1.03000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.00000	m_x,m_y,m_z	-1.97000	-1.97000	-1.03000

Atom	x	y	z
1	0.99970	0.24090	0.10010
2	0.00030	0.75910	0.89990

Atom	x	y	z
1	0.50030	0.74090	0.89990
2	0.49970	0.25910	0.10010

Atom	x	y	z
1	0.26200	0.01560	0.91660
2	0.73800	0.98440	0.08340

Atom	x	y	z
1	0.23800	0.51560	0.08340
2	0.76200	0.48440	0.91660

Atom	x	y	z
1	0.04890	0.93840	0.28330
2	0.95110	0.06160	0.71670

Atom	x	y	z
1	0.45110	0.43840	0.71670
2	0.54890	0.56160	0.28330

Atom	x	y	z
1	0.94720	0.56000	0.28540
2	0.05280	0.44000	0.71460

Atom	x	y	z
1	0.55280	0.06000	0.71460
2	0.44720	0.94000	0.28540

Atom	x	y	z
1	0.74600	0.29400	0.48300
2	0.25400	0.70600	0.51700

Atom	x	y	z
1	0.75400	0.79400	0.51700
2	0.24600	0.20600	0.48300

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 #73587

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: 3.7 K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
7.78650 7.74470 5.99680 90.00 90.43 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P-1 (#2.4) (standard setting)
    [View symmetry operations]
Transformation to a standard setting: (a,b,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: -1.1 (2.1.3)
    [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	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1_1	Mn	0.00000	0.00000	1	m_x,m_y,m_z	1.97(4)	1.97(4)	1.03(9)	2.97
Mn1_2	Mn	0.50000	0.50000	1	m_x,m_y,m_z	-1.97	-1.97	-1.03	2.97
Mn2_1	Mn	0.50000	0.00000	1	m_x,m_y,m_z	1.97	1.97	1.03	2.97
Mn2_2	Mn	0.00000	0.50000	1	m_x,m_y,m_z	-1.97	-1.97	-1.03	2.97

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	1.97000	1.97000	1.03000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.50000	0.00000	m_x,m_y,m_z	-1.97000	-1.97000	-1.03000

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	1.97000	1.97000	1.03000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.00000	m_x,m_y,m_z	-1.97000	-1.97000	-1.03000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM1+	1	1	primary	6
mGM2+	1	1	primary	6

Comments:

NPD
Position structure from a determination at 9.6K
Non-standard parent setting P12_1/a1

Comments (symmetry):

1k magnetic structure
two different irreps active as primary: two order parameters are involved in Landau theory sense
None of the spin correlations between the four Mn sites are symmetry dictated.

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

RbMnF4 (#0.329)

RbMnF₄ (#0.329)