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,x-y,z,+1	{ 3⁺₀₀₁ \| 0 }
3	-x+y,-x,z,+1	{ 3^-₀₀₁ \| 0 }
4	-x,-y,-z,-1	{ -1' \| 0 }
5	y,-x+y,-z,-1	{ -3'⁺₀₀₁ \| 0 }
6	x-y,x,-z,-1	{ -3'^-₀₀₁ \| 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,-z,-1	-1'
5	y,-x+y,-z,-1	-3'⁺₀₀₁
6	x-y,x,-z,-1	-3'^-₀₀₁

Reference: Madeleine Geers, Thomas B. Gill, Andrew D. Burnett, Euan N. Bassey, Oscar Fabelo, Laura Canadillas-Delgado, Matthew J. Cliffe, Phys. Chem. Chem. Phys. (2024) 26 15844 - 15849
DOI: 10.1039/D4CP01265H
Atomic positions from: same reference

Parent space group (paramagnetic phase): P-3 (#147)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 18.1(6) K
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
10.0384 10.0384 6.23130 90.0000 90.0000 120.000
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P-3' (#147.15) (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: -3' (17.3.64)
    [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	0.33333	0.66667	0.54280	2	0,0,m_z	0.0	0.0	4.1(2)	4.10

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
S1	S	0.85730	0.32190	0.16310	6
Na1	Na	0.00000	0.00000	0.50000	1
Na2	Na	0.00000	0.00000	0.00000	1
O1	O	0.16942	0.18860	0.25670	6
N1	N	0.14398	0.48928	0.36666	6
C1	C	0.02450	0.41970	0.28285	6
H1A	H	0.19030	0.29270	0.25690	6
H1B	H	0.26840	0.19500	0.24320	6

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33333	0.66667	0.54280	0,0,m_z	0.00000	0.00000	4.10000
2	0.66667	0.33333	0.45720	0,0,-m_z	0.00000	0.00000	-4.10000

Atom	x	y	z
1	0.85730	0.32190	0.16310
2	0.67810	0.53540	0.16310
3	0.46460	0.14270	0.16310
4	0.14270	0.67810	0.83690
5	0.32190	0.46460	0.83690
6	0.53540	0.85730	0.83690

Atom	x	y	z
1	0.00000	0.00000	0.50000

Atom	x	y	z
1	0.00000	0.00000	0.00000

Atom	x	y	z
1	0.16942	0.18860	0.25670
2	0.81140	0.98082	0.25670
3	0.01918	0.83058	0.25670
4	0.83058	0.81140	0.74330
5	0.18860	0.01918	0.74330
6	0.98082	0.16942	0.74330

Atom	x	y	z
1	0.14398	0.48928	0.36666
2	0.51072	0.65470	0.36666
3	0.34530	0.85602	0.36666
4	0.85602	0.51072	0.63334
5	0.48928	0.34530	0.63334
6	0.65470	0.14398	0.63334

Atom	x	y	z
1	0.02450	0.41970	0.28285
2	0.58030	0.60480	0.28285
3	0.39520	0.97550	0.28285
4	0.97550	0.58030	0.71715
5	0.41970	0.39520	0.71715
6	0.60480	0.02450	0.71715

Atom	x	y	z
1	0.19030	0.29270	0.25690
2	0.70730	0.89760	0.25690
3	0.10240	0.80970	0.25690
4	0.80970	0.70730	0.74310
5	0.29270	0.10240	0.74310
6	0.89760	0.19030	0.74310

Atom	x	y	z
1	0.26840	0.19500	0.24320
2	0.80500	0.07340	0.24320
3	0.92660	0.73160	0.24320
4	0.73160	0.80500	0.75680
5	0.19500	0.92660	0.75680
6	0.07340	0.26840	0.75680

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

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1	Mn	0.33333	0.66667	0.54280	2	0,0,m_z	0.0	0.0	4.1(2)	4.10

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33333	0.66667	0.54280	0,0,m_z	0.00000	0.00000	4.10000
2	0.66667	0.33333	0.45720	0,0,-m_z	0.00000	0.00000	-4.10000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action
mGM1-	1	1	primary

Comments:

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep

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

[Na(OH2)3]Mn(NCS)3 (#0.1078)

[Na(OH₂)₃]Mn(NCS)₃ (#0.1078)