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+1/2,-z+1/2,+1	{ 2₀₁₀ \| 0 1/2 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 0 1/2 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,-z,+1	2₀₁₀
3	-x,-y,-z,+1	-1
4	x,-y,z,+1	m₀₁₀

Reference: S. Calder, R. Baral, C. C. Buchanan, D. A. Gilbert, R. J. Terry, J. W. Kolisd, L. D. Sanjeewa, Acta Cryst. B (2024) 80 430 - 442
DOI: 10.1107/S2052520624008023
Atomic positions from: same reference

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

Transition Temperature: 5.2 K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
8.67000 7.11305 9.28988 90.0000 97.4666 90.0000
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2₁/c.1 (#14.75) (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: 2/m (5.1.12)
    [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\|
Co1	Co	0.00000	0.00000	0.00000	2	m_x,m_y,m_z	1.71(7)	-0.82(15)	1.61(12)	2.34
Co2	Co	0.50000	0.00000	0.50000	2	m_x,m_y,m_z	-0.08(7)	0.0	-1.17(13)	1.16

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
O1	O	0.44160	0.26640	0.42130	4
O2	O	0.79130	0.66570	0.49560	4
O3	O	0.90790	0.26880	0.59950	4
O4	O	0.90080	0.10810	0.79380	4
O5	O	0.27760	0.97480	0.57400	4
O6	O	0.59330	0.11510	0.68850	4
C1	C	0.67710	0.61980	0.56500	4
C2	C	0.96410	0.21840	0.72020	4
D1	D	0.32570	0.52690	0.38640	4
D2	D	0.06890	0.28570	0.76690	4
D3	D	0.21300	0.87910	0.51290	4
D4	D	0.23640	0.09520	0.55300	4
D5	D	0.70160	0.09870	0.73230	4
D6	D	0.53740	0.14700	0.76600	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 Co1:

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	1.71000	-0.82000	1.61000
2	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	-1.71000	-0.82000	-1.61000

Set of atoms in the unit cell related by symmetry with the magnetic atom Co2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.50000	m_x,m_y,m_z	-0.08000	0.00000	-1.17000
2	0.50000	0.50000	0.00000	-m_x,m_y,-m_z	0.08000	0.00000	1.17000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom O1:

Atom	x	y	z
1	0.44160	0.26640	0.42130
2	0.55840	0.76640	0.07870
3	0.55840	0.73360	0.57870
4	0.44160	0.23360	0.92130

Set of atoms in the unit cell related by symmetry with the atom O2:

Atom	x	y	z
1	0.79130	0.66570	0.49560
2	0.20870	0.16570	0.00440
3	0.20870	0.33430	0.50440
4	0.79130	0.83430	0.99560

Set of atoms in the unit cell related by symmetry with the atom O3:

Atom	x	y	z
1	0.90790	0.26880	0.59950
2	0.09210	0.76880	0.90050
3	0.09210	0.73120	0.40050
4	0.90790	0.23120	0.09950

Set of atoms in the unit cell related by symmetry with the atom O4:

Atom	x	y	z
1	0.90080	0.10810	0.79380
2	0.09920	0.60810	0.70620
3	0.09920	0.89190	0.20620
4	0.90080	0.39190	0.29380

Set of atoms in the unit cell related by symmetry with the atom O5:

Atom	x	y	z
1	0.27760	0.97480	0.57400
2	0.72240	0.47480	0.92600
3	0.72240	0.02520	0.42600
4	0.27760	0.52520	0.07400

Set of atoms in the unit cell related by symmetry with the atom O6:

Atom	x	y	z
1	0.59330	0.11510	0.68850
2	0.40670	0.61510	0.81150
3	0.40670	0.88490	0.31150
4	0.59330	0.38490	0.18850

Set of atoms in the unit cell related by symmetry with the atom C1:

Atom	x	y	z
1	0.67710	0.61980	0.56500
2	0.32290	0.11980	0.93500
3	0.32290	0.38020	0.43500
4	0.67710	0.88020	0.06500

Set of atoms in the unit cell related by symmetry with the atom C2:

Atom	x	y	z
1	0.96410	0.21840	0.72020
2	0.03590	0.71840	0.77980
3	0.03590	0.78160	0.27980
4	0.96410	0.28160	0.22020

Set of atoms in the unit cell related by symmetry with the atom D1:

Atom	x	y	z
1	0.32570	0.52690	0.38640
2	0.67430	0.02690	0.11360
3	0.67430	0.47310	0.61360
4	0.32570	0.97310	0.88640

Set of atoms in the unit cell related by symmetry with the atom D2:

Atom	x	y	z
1	0.06890	0.28570	0.76690
2	0.93110	0.78570	0.73310
3	0.93110	0.71430	0.23310
4	0.06890	0.21430	0.26690

Set of atoms in the unit cell related by symmetry with the atom D3:

Atom	x	y	z
1	0.21300	0.87910	0.51290
2	0.78700	0.37910	0.98710
3	0.78700	0.12090	0.48710
4	0.21300	0.62090	0.01290

Set of atoms in the unit cell related by symmetry with the atom D4:

Atom	x	y	z
1	0.23640	0.09520	0.55300
2	0.76360	0.59520	0.94700
3	0.76360	0.90480	0.44700
4	0.23640	0.40480	0.05300

Set of atoms in the unit cell related by symmetry with the atom D5:

Atom	x	y	z
1	0.70160	0.09870	0.73230
2	0.29840	0.59870	0.76770
3	0.29840	0.90130	0.26770
4	0.70160	0.40130	0.23230

Set of atoms in the unit cell related by symmetry with the atom D6:

Atom	x	y	z
1	0.53740	0.14700	0.76600
2	0.46260	0.64700	0.73400
3	0.46260	0.85300	0.23400
4	0.53740	0.35300	0.26600

[Hide]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Co1	Co	0.00000	0.00000	0.00000	2	m_x,m_y,m_z	1.71(7)	-0.82(15)	1.61(12)	2.34
Co2	Co	0.50000	0.00000	0.50000	2	m_x,m_y,m_z	-0.08(7)	0.0	-1.17(13)	1.16

[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

Comments:

NPD
FM component along b

Comments (symmetry):

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

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

Co(DCOO)2(D2O)2 (#0.1049)

Co(DCOO)₂(D₂O)₂ (#0.1049)