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,-z+1/2,+1	{ 2₁₀₀ \| 1/2 0 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	-x+1/2,y,z+1/2,+1	{ m₁₀₀ \| 1/2 0 1/2 }
5	-x+1/2,-y+1/2,z+1/2,-1	{ 2'₀₀₁ \| 1/2 1/2 1/2 }
6	-x,y+1/2,-z,-1	{ 2'₀₁₀ \| 0 1/2 0 }
7	x+1/2,y+1/2,-z+1/2,-1	{ m'₀₀₁ \| 1/2 1/2 1/2 }
8	x,-y+1/2,z,-1	{ m'₀₁₀ \| 0 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,-z,+1	2₁₀₀
3	-x,-y,-z,+1	-1
4	-x,y,z,+1	m₁₀₀
5	-x,-y,z,-1	2'₀₀₁
6	-x,y,-z,-1	2'₀₁₀
7	x,y,-z,-1	m'₀₀₁
8	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
Ca1	Ca	0.02800	0.11200	0.48000	8
O1	O	0.25000	0.98500	0.25000	8
O2	O	0.05500	0.13300	0.00000	8
O3	O	0.86300	0.25000	0.60700	4

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	4.50000
2	0.50000	0.00000	0.50000	m_x,-m_y,-m_z	-4.50000
3	0.50000	0.50000	0.50000	m_x,m_y,-m_z	-4.50000
4	0.00000	0.50000	0.00000	m_x,-m_y,m_z	4.50000

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.92800	0.25000	0.94500	m_x,0,m_z	-4.50000
2	0.42800	0.75000	0.55500	m_x,0,-m_z	4.50000
3	0.07200	0.75000	0.05500	m_x,0,m_z	-4.50000
4	0.57200	0.25000	0.44500	m_x,0,-m_z	4.50000

Atom	x	y	z
1	0.02800	0.11200	0.48000
2	0.52800	0.88800	0.02000
3	0.97200	0.88800	0.52000
4	0.47200	0.11200	0.98000
5	0.47200	0.38800	0.98000
6	0.97200	0.61200	0.52000
7	0.52800	0.61200	0.02000
8	0.02800	0.38800	0.48000

Atom	x	y	z
1	0.25000	0.98500	0.25000
2	0.75000	0.01500	0.25000
3	0.75000	0.01500	0.75000
4	0.25000	0.98500	0.75000
5	0.25000	0.51500	0.75000
6	0.75000	0.48500	0.75000
7	0.75000	0.48500	0.25000
8	0.25000	0.51500	0.25000

Atom	x	y	z
1	0.05500	0.13300	0.00000
2	0.55500	0.86700	0.50000
3	0.94500	0.86700	0.00000
4	0.44500	0.13300	0.50000
5	0.44500	0.36700	0.50000
6	0.94500	0.63300	0.00000
7	0.55500	0.63300	0.50000
8	0.05500	0.36700	0.00000

Atom	x	y	z
1	0.86300	0.25000	0.60700
2	0.36300	0.75000	0.89300
3	0.13700	0.75000	0.39300
4	0.63700	0.25000	0.10700

Reference: Takayoshi Takeda, Yasuo Yamaguchi, Shoichi Tomiyoshi, Masahiro Fukase, Mitsuo Sugimoto, Hiroshi Watanabe, J. Phys. Soc. Jpn. (1968) 24 446 - 452
DOI: 10.1143/JPSJ.24.446
Atomic positions from: same reference

Parent space group (paramagnetic phase): Pcmn (#62) (non-standard)
Transformation to a standard setting: (-c,b,a;0,0,0)
    [View matrix form]
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 720 K
Experiment Temperature: 4.2 K

Lattice parameters of the magnetic unit cell:
5.64000 14.68000 5.39000 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pn'm'a (#62.446) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (-c,b,a;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: m'm'm (8.4.27)
    [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\|
Fe1	Fe	0.00000	0.00000	0.00000	4	m_x,m_y,m_z	0.0	0.0	4.5(2)	4.50
Fe2	Fe	0.92800	0.25000	0.94500	4	m_x,0,m_z	0.0	0.0	-4.5(2)	4.50

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	4.50000
2	0.50000	0.00000	0.50000	m_x,-m_y,-m_z	-4.50000
3	0.50000	0.50000	0.50000	m_x,m_y,-m_z	-4.50000
4	0.00000	0.50000	0.00000	m_x,-m_y,m_z	4.50000

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.92800	0.25000	0.94500	m_x,0,m_z	-4.50000
2	0.42800	0.75000	0.55500	m_x,0,-m_z	4.50000
3	0.07200	0.75000	0.05500	m_x,0,m_z	-4.50000
4	0.57200	0.25000	0.44500	m_x,0,-m_z	4.50000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM2+	1	1	primary	5

Comments:

NPD
Positional structure from determination at room temperature by another work
Non-standard parent setting Pcmn
See entry 0.93 for a more recent single crystal determination of this structure

Comments (symmetry):

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

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https://www.cryst.ehu.es

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

Ca2Fe2O5 (#0.1080)

Ca₂Fe₂O₅ (#0.1080)