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	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.00000	0.00000	0.00000	1	4	m_x,m_y,m_z	-1.17(4)	0.100(11)	4.143(14)	4.31
Fe2	Fe	0.06612	0.25000	0.94597	1	4	m_x,0,m_z	-0.68(4)	0.0	-3.663(13)	3.73

Label	Atom type	x	y	z	Occupancy	Multiplicity
Ca1	Ca	0.97706	0.10790	0.48088	1	8
O1	O	0.76322	0.98390	0.26299	0.991(14)	8
O2	O	0.92741	0.14069	0.02386	1.005(3)	8
O3	O	0.12579	0.25000	0.59786	0.996(4)	4

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	-1.17000	0.10000	4.14300
2	0.50000	0.00000	0.50000	m_x,-m_y,-m_z	-1.17000	-0.10000	-4.14300
3	0.50000	0.50000	0.50000	m_x,m_y,-m_z	-1.17000	0.10000	-4.14300
4	0.00000	0.50000	0.00000	m_x,-m_y,m_z	-1.17000	-0.10000	4.14300

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.06612	0.25000	0.94597	m_x,0,m_z	-0.68000	-3.66300
2	0.56612	0.75000	0.55403	m_x,0,-m_z	-0.68000	3.66300
3	0.93388	0.75000	0.05403	m_x,0,m_z	-0.68000	-3.66300
4	0.43388	0.25000	0.44597	m_x,0,-m_z	-0.68000	3.66300

Atom	x	y	z
1	0.97706	0.10790	0.48088
2	0.47706	0.89210	0.01912
3	0.02294	0.89210	0.51912
4	0.52294	0.10790	0.98088
5	0.52294	0.39210	0.98088
6	0.02294	0.60790	0.51912
7	0.47706	0.60790	0.01912
8	0.97706	0.39210	0.48088

Atom	x	y	z
1	0.76322	0.98390	0.26299
2	0.26322	0.01610	0.23701
3	0.23678	0.01610	0.73701
4	0.73678	0.98390	0.76299
5	0.73678	0.51610	0.76299
6	0.23678	0.48390	0.73701
7	0.26322	0.48390	0.23701
8	0.76322	0.51610	0.26299

Atom	x	y	z
1	0.92741	0.14069	0.02386
2	0.42741	0.85931	0.47614
3	0.07259	0.85931	0.97614
4	0.57259	0.14069	0.52386
5	0.57259	0.35931	0.52386
6	0.07259	0.64069	0.97614
7	0.42741	0.64069	0.47614
8	0.92741	0.35931	0.02386

Atom	x	y	z
1	0.12579	0.25000	0.59786
2	0.62579	0.75000	0.90214
3	0.87421	0.75000	0.40214
4	0.37421	0.25000	0.09786

Reference: J.E. Auckett, G.J. McIntyre, M. Avdeev, H.D. Bruyn, T.T. Tan, S. Li and C.D. Ling, Journal of Applied Crystallography (2015) 48 273-279.
DOI: 10.1107/s1600576714027976
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)
Experiment Temperature: 300 K

Lattice parameters of the magnetic unit cell:
5.42510 14.77460 5.59300 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pcm'n' (#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	-1.17(4)	0.100(11)	4.143(14)	4.31
Fe2	Fe	0.06612	0.25000	0.94597	4	m_x,0,m_z	-0.68(4)	0.0	-3.663(13)	3.73

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	-1.17000	0.10000	4.14300
2	0.50000	0.00000	0.50000	m_x,-m_y,-m_z	-1.17000	-0.10000	-4.14300
3	0.50000	0.50000	0.50000	m_x,m_y,-m_z	-1.17000	0.10000	-4.14300
4	0.00000	0.50000	0.00000	m_x,-m_y,m_z	-1.17000	-0.10000	4.14300

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.06612	0.25000	0.94597	m_x,0,m_z	-0.68000	-3.66300
2	0.56612	0.75000	0.55403	m_x,0,-m_z	-0.68000	3.66300
3	0.93388	0.75000	0.05403	m_x,0,m_z	-0.68000	-3.66300
4	0.43388	0.25000	0.44597	m_x,0,-m_z	-0.68000	3.66300

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

Active Irreps:

Irrep decomposition via

Comments:

NSD
cell parameters from NPD measurement
Simultaneous refinement of magnetic and atomic positions parameters (8738 reflections, R=0.06)
non-standard parent setting Pcmn
Similar models determined up to 10K.
A transition with spin reorientation at 140-60K proposed earlier in (Zhou et al., Solid State Sc. 7, 656) was not observed.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
active irrep 1-dim (i.e. equivalence between irrep and magnetic space group assignment)
weak FM component along a (Pcmn setting).
All symmetry-allowed weak spin components that break the collinearity along the c easy axis of the prevailing AFM G-type configuration have been refined, and have significant values.

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

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