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

Label	Atom type	x	y	z	Multiplicity
Cl1	Cl	0.11300	0.99560	0.30800	4
O1	O	0.31100	0.28830	0.55130	4
O2	O	0.42550	0.99200	0.77890	4
O3	O	0.25230	0.68440	0.53620	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.50000	m_x,m_y,m_z	-0.55000	0.16000	-0.23000
2	0.50000	0.00000	0.00000	-m_x,m_y,-m_z	0.55000	0.16000	0.23000

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	0.55000	0.16000	0.23000
2	0.50000	0.50000	0.50000	-m_x,m_y,-m_z	-0.55000	0.16000	-0.23000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25900	0.23580	0.74680	m_x,m_y,m_z	0.55000	0.16000	0.23000
2	0.24100	0.73580	0.75320	-m_x,m_y,-m_z	-0.55000	0.16000	-0.23000
3	0.74100	0.76420	0.25320	m_x,m_y,m_z	0.55000	0.16000	0.23000
4	0.75900	0.26420	0.24680	-m_x,m_y,-m_z	-0.55000	0.16000	-0.23000

Atom	x	y	z
1	0.11300	0.99560	0.30800
2	0.38700	0.49560	0.19200
3	0.88700	0.00440	0.69200
4	0.61300	0.50440	0.80800

Atom	x	y	z
1	0.31100	0.28830	0.55130
2	0.18900	0.78830	0.94870
3	0.68900	0.71170	0.44870
4	0.81100	0.21170	0.05130

Atom	x	y	z
1	0.42550	0.99200	0.77890
2	0.07450	0.49200	0.72110
3	0.57450	0.00800	0.22110
4	0.92550	0.50800	0.27890

Atom	x	y	z
1	0.25230	0.68440	0.53620
2	0.24770	0.18440	0.96380
3	0.74770	0.31560	0.46380
4	0.75230	0.81560	0.03620

Reference: J.-H. Kim, S. Ji, S.-H. Lee, B. Lake, T. Yildirim, H. Nojiri, H. Kikuchi, K. Habicht, Y. Qiu and K. Kiefer, Physical Review Letters (2008) 101 107201.
DOI: 10.1103/physrevlett.101.107201
Atomic positions from: ICSD #153644

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

Transition Temperature: 6.7 K
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
6.16370 6.81660 9.11400 90.00 99.65 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2₁/c (#14.75) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,b,-a+c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2/m.1 (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]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cu1	Cu	0.00000	0.50000	0.50000	2	m_x,m_y,m_z	-0.55	0.16	-0.23	0.58
Cu2	Cu	0.00000	0.00000	0.00000	2	m_x,m_y,m_z	0.55	0.16	0.23	0.58
Cu3	Cu	0.25900	0.23580	0.74680	4	m_x,m_y,m_z	0.55	0.16	0.23	0.58

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.50000	m_x,m_y,m_z	-0.55000	0.16000	-0.23000
2	0.50000	0.00000	0.00000	-m_x,m_y,-m_z	0.55000	0.16000	0.23000

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	0.55000	0.16000	0.23000
2	0.50000	0.50000	0.50000	-m_x,m_y,-m_z	-0.55000	0.16000	-0.23000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25900	0.23580	0.74680	m_x,m_y,m_z	0.55000	0.16000	0.23000
2	0.24100	0.73580	0.75320	-m_x,m_y,-m_z	-0.55000	0.16000	-0.23000
3	0.74100	0.76420	0.25320	m_x,m_y,m_z	0.55000	0.16000	0.23000
4	0.75900	0.26420	0.24680	-m_x,m_y,-m_z	-0.55000	0.16000	-0.23000

[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	9

Comments:

NPD
Positional structure used here is from a room temperature ICSD entry
See #0.295 for a very different model of this magnetic structure (mind the different origin choices).

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (4 possible)
1-dim irrep primary
non-standard setting P2_1/n
FM along b

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

Cu2(OD)3Cl (#0.296)

Cu₂(OD)₃Cl (#0.296)