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+1/4,z+1/2,+1	{ m₀₁₀ \| 0 1/4 1/2 }
(0,1/2,0)' + set click here to show and hide
3	x,y+1/2,z,-1	{ 1' \| 0 1/2 0 }
4	x,-y+3/4,z+1/2,-1	{ m'₀₁₀ \| 0 3/4 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,z,+1	m₀₁₀
1' + set click here to show and hide
3	x,y,z,-1	1'
4	x,-y,z,-1	m'₀₁₀

Reference: P. Núnez, T. Roisnel and A. Tressaud, Solid State Communications (1994) 92 601-605.
DOI: 10.1016/0038-1098(94)00536-2
Atomic positions from: same reference

Parent space group (paramagnetic phase): P2₁/c (#14)
Propagation vector: k1 (0, 1/2, 0)

Transition Temperature: 11 K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
7.71970 10.48040 10.87060 90.00 108.99 90.00
Transformation from parent structure: (a,2b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P_bc (#7.29) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,b,c;0,1/8,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: m.1' (4.2.10)
    [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]

Magnetic 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	4	m_x,m_y,m_z	-3.3(1)	0.0	0.0	3.30
Mn2	Mn	0.50000	0.00000	0.00000	4	m_x,m_y,m_z	3.3(1)	0.0	0.0	3.30

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Na1_1	Na	0.15350	0.99465	0.36470	4
Na1_2	Na	0.84650	0.24465	0.13530	4
Na2_1	Na	0.34410	0.22195	0.17996	4
Na2_2	Na	0.65590	0.47195	0.32004	4
F1_1	F	0.04480	0.07550	0.16290	4
F1_2	F	0.95520	0.32550	0.33710	4
F2_1	F	0.89170	0.14890	0.92420	4
F2_2	F	0.10830	0.39890	0.57580	4
F3_1	F	0.25140	0.08100	0.00310	4
F3_2	F	0.74860	0.33100	0.49690	4
F4_1	F	0.61790	0.10960	0.13470	4
F4_2	F	0.38210	0.35960	0.36530	4
F5_1	F	0.49180	0.12210	0.87720	4
F5_2	F	0.50820	0.37210	0.62280	4

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

Positions and magnetic moments of all atoms in unit cell, with magnetic moment relations explicitly given:

Magnetic atoms:

Set of atoms in the unit cell related by symmetry with the magnetic atom Mn1:

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	-3.30000	0.00000	0.00000
2	0.00000	0.25000	0.50000	-m_x,m_y,-m_z	3.30000	0.00000	0.00000
(0,1/2,0)' + set click here to show and hide
3	0.00000	0.50000	0.00000	-m_x,-m_y,-m_z	3.30000	0.00000	0.00000
4	0.00000	0.75000	0.50000	m_x,-m_y,m_z	-3.30000	0.00000	0.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Mn2:

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	3.30000	0.00000	0.00000
2	0.50000	0.25000	0.50000	-m_x,m_y,-m_z	-3.30000	0.00000	0.00000
(0,1/2,0)' + set click here to show and hide
3	0.50000	0.50000	0.00000	-m_x,-m_y,-m_z	-3.30000	0.00000	0.00000
4	0.50000	0.75000	0.50000	m_x,-m_y,m_z	3.30000	0.00000	0.00000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Na1_1:

Atom	x	y	z
1	0.15350	0.99465	0.36470
2	0.15350	0.25535	0.86470
(0,1/2,0)' + set click here to show and hide
3	0.15350	0.49465	0.36470
4	0.15350	0.75535	0.86470

Set of atoms in the unit cell related by symmetry with the atom Na1_2:

Atom	x	y	z
1	0.84650	0.24465	0.13530
2	0.84650	0.00535	0.63530
(0,1/2,0)' + set click here to show and hide
3	0.84650	0.74465	0.13530
4	0.84650	0.50535	0.63530

Set of atoms in the unit cell related by symmetry with the atom Na2_1:

Atom	x	y	z
1	0.34410	0.22195	0.17996
2	0.34410	0.02805	0.67996
(0,1/2,0)' + set click here to show and hide
3	0.34410	0.72195	0.17996
4	0.34410	0.52805	0.67996

Set of atoms in the unit cell related by symmetry with the atom Na2_2:

Atom	x	y	z
1	0.65590	0.47195	0.32004
2	0.65590	0.77805	0.82004
(0,1/2,0)' + set click here to show and hide
3	0.65590	0.97195	0.32004
4	0.65590	0.27805	0.82004

Set of atoms in the unit cell related by symmetry with the atom F1_1:

Atom	x	y	z
1	0.04480	0.07550	0.16290
2	0.04480	0.17450	0.66290
(0,1/2,0)' + set click here to show and hide
3	0.04480	0.57550	0.16290
4	0.04480	0.67450	0.66290

Set of atoms in the unit cell related by symmetry with the atom F1_2:

Atom	x	y	z
1	0.95520	0.32550	0.33710
2	0.95520	0.92450	0.83710
(0,1/2,0)' + set click here to show and hide
3	0.95520	0.82550	0.33710
4	0.95520	0.42450	0.83710

Set of atoms in the unit cell related by symmetry with the atom F2_1:

Atom	x	y	z
1	0.89170	0.14890	0.92420
2	0.89170	0.10110	0.42420
(0,1/2,0)' + set click here to show and hide
3	0.89170	0.64890	0.92420
4	0.89170	0.60110	0.42420

Set of atoms in the unit cell related by symmetry with the atom F2_2:

Atom	x	y	z
1	0.10830	0.39890	0.57580
2	0.10830	0.85110	0.07580
(0,1/2,0)' + set click here to show and hide
3	0.10830	0.89890	0.57580
4	0.10830	0.35110	0.07580

Set of atoms in the unit cell related by symmetry with the atom F3_1:

Atom	x	y	z
1	0.25140	0.08100	0.00310
2	0.25140	0.16900	0.50310
(0,1/2,0)' + set click here to show and hide
3	0.25140	0.58100	0.00310
4	0.25140	0.66900	0.50310

Set of atoms in the unit cell related by symmetry with the atom F3_2:

Atom	x	y	z
1	0.74860	0.33100	0.49690
2	0.74860	0.91900	0.99690
(0,1/2,0)' + set click here to show and hide
3	0.74860	0.83100	0.49690
4	0.74860	0.41900	0.99690

Set of atoms in the unit cell related by symmetry with the atom F4_1:

Atom	x	y	z
1	0.61790	0.10960	0.13470
2	0.61790	0.14040	0.63470
(0,1/2,0)' + set click here to show and hide
3	0.61790	0.60960	0.13470
4	0.61790	0.64040	0.63470

Set of atoms in the unit cell related by symmetry with the atom F4_2:

Atom	x	y	z
1	0.38210	0.35960	0.36530
2	0.38210	0.89040	0.86530
(0,1/2,0)' + set click here to show and hide
3	0.38210	0.85960	0.36530
4	0.38210	0.39040	0.86530

Set of atoms in the unit cell related by symmetry with the atom F5_1:

Atom	x	y	z
1	0.49180	0.12210	0.87720
2	0.49180	0.12790	0.37720
(0,1/2,0)' + set click here to show and hide
3	0.49180	0.62210	0.87720
4	0.49180	0.62790	0.37720

Set of atoms in the unit cell related by symmetry with the atom F5_2:

Atom	x	y	z
1	0.50820	0.37210	0.62280
2	0.50820	0.87790	0.12280
(0,1/2,0)' + set click here to show and hide
3	0.50820	0.87210	0.62280
4	0.50820	0.37790	0.12280

[Hide]

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	4	m_x,m_y,m_z	-3.3(1)	0.0	0.0	3.30
Mn2	Mn	0.50000	0.00000	0.00000	4	m_x,m_y,m_z	3.3(1)	0.0	0.0	3.30

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

Active Irreps:

label	dim. full irrep	dim. small irrep	direction	action
mZ1	2	2	special	primary

Comments:

NPD
Magnetic ordering breaks into polar symmetry.
Possible induced spontaneous polarization. Multiferroic.
Report unaware of possible ferroelectricity.
The two alternative configurations discussed in the publication correspond to domains related by the lost inversion and are fully equivalent.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
Only one irrep exists. Irrep choice does not therefore limit the magnetic configuration.

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

Na2MnF5 (#1.55)

Na₂MnF₅ (#1.55)