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	{ 2₀₀₁ \| 1/2 1/2 1/2 }
3	x+1/2,-y,-z+1/2,+1	{ 2₁₀₀ \| 1/2 0 1/2 }
4	-x,y+1/2,-z,+1	{ 2₀₁₀ \| 0 1/2 0 }
5	-x,-y,-z+1/2,+1	{ -1 \| 0 0 1/2 }
6	x+1/2,y+1/2,-z,+1	{ m₀₀₁ \| 1/2 1/2 0 }
7	-x+1/2,y,z,+1	{ m₁₀₀ \| 1/2 0 0 }
8	x,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 0 1/2 1/2 }
(0,0,1/2)' + set click here to show and hide
9	x,y,z+1/2,-1	{ 1' \| 0 0 1/2 }
10	-x+1/2,-y+1/2,z,-1	{ 2'₀₀₁ \| 1/2 1/2 0 }
11	x+1/2,-y,-z,-1	{ 2'₁₀₀ \| 1/2 0 0 }
12	-x,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 0 1/2 1/2 }
13	-x,-y,-z,-1	{ -1' \| 0 }
14	x+1/2,y+1/2,-z+1/2,-1	{ m'₀₀₁ \| 1/2 1/2 1/2 }
15	-x+1/2,y,z+1/2,-1	{ m'₁₀₀ \| 1/2 0 1/2 }
16	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	2₀₀₁
3	x,-y,-z,+1	2₁₀₀
4	-x,y,-z,+1	2₀₁₀
5	-x,-y,-z,+1	-1
6	x,y,-z,+1	m₀₀₁
7	-x,y,z,+1	m₁₀₀
8	x,-y,z,+1	m₀₁₀
1' + set click here to show and hide
9	x,y,z,-1	1'
10	-x,-y,z,-1	2'₀₀₁
11	x,-y,-z,-1	2'₁₀₀
12	-x,y,-z,-1	2'₀₁₀
13	-x,-y,-z,-1	-1'
14	x,y,-z,-1	m'₀₀₁
15	-x,y,z,-1	m'₁₀₀
16	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
As	As	0.25000	0.25000	0.32505	4
O	O	0.75000	0.25000	0.00000	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.25000	0.07110	m_x,0,0	1.39000	0.00000	0.00000
2	0.75000	0.75000	0.42890	m_x,0,0	1.39000	0.00000	0.00000
(0,0,1/2)' + set click here to show and hide
3	0.25000	0.25000	0.57110	-m_x,0,0	-1.39000	0.00000	0.00000
4	0.75000	0.75000	0.92890	-m_x,0,0	-1.39000	0.00000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.75000	0.25000	0.25000	m_x,0,0	-0.32000	0.00000	0.00000
2	0.25000	0.75000	0.25000	m_x,0,0	-0.32000	0.00000	0.00000
(0,0,1/2)' + set click here to show and hide
3	0.75000	0.25000	0.75000	-m_x,0,0	0.32000	0.00000	0.00000
4	0.25000	0.75000	0.75000	-m_x,0,0	0.32000	0.00000	0.00000

Atom	x	y	z
1	0.25000	0.25000	0.32505
2	0.75000	0.75000	0.17495
(0,0,1/2)' + set click here to show and hide
3	0.25000	0.25000	0.82505
4	0.75000	0.75000	0.67495

Atom	x	y	z
1	0.75000	0.25000	0.00000
2	0.25000	0.75000	0.50000
(0,0,1/2)' + set click here to show and hide
3	0.75000	0.25000	0.50000
4	0.25000	0.75000	0.00000

Reference: M.A. McGuire, D.J. Gout, V.O. Garlea, A.S. Sefat, B.C. Sales and D. Mandrus, Physical Review B (2010) 81 104405.
DOI: 10.1103/physrevb.81.104405
Atomic positions from: ICSD #180774

Parent space group (paramagnetic phase): P4/nmm (#129)
Propagation vector: k1 (0, 0, 1/2)

Transition Temperature: 14 K
Experiment Temperature: 0.3 K

Lattice parameters of the magnetic unit cell:
3.98237 3.98237 16.6246 90.00 90.00 90.00
Transformation from parent structure: (a,b,2c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P_anma (#62.450) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (-c,-a,b;1/2,0,1/4)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: mmm.1' (8.2.25)
    [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\|
Nd	Nd	0.25000	0.25000	0.07110	4	m_x,0,0	1.39(5)	0.0	0.0	1.39
Co	Co	0.75000	0.25000	0.25000	4	m_x,0,0	-0.32(5)	0.0	0.0	0.32

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.25000	0.07110	m_x,0,0	1.39000	0.00000	0.00000
2	0.75000	0.75000	0.42890	m_x,0,0	1.39000	0.00000	0.00000
(0,0,1/2)' + set click here to show and hide
3	0.25000	0.25000	0.57110	-m_x,0,0	-1.39000	0.00000	0.00000
4	0.75000	0.75000	0.92890	-m_x,0,0	-1.39000	0.00000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.75000	0.25000	0.25000	m_x,0,0	-0.32000	0.00000	0.00000
2	0.25000	0.75000	0.25000	m_x,0,0	-0.32000	0.00000	0.00000
(0,0,1/2)' + set click here to show and hide
3	0.75000	0.25000	0.75000	-m_x,0,0	0.32000	0.00000	0.00000
4	0.25000	0.75000	0.75000	-m_x,0,0	0.32000	0.00000	0.00000

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

Active Irreps:

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mZ5-	2	2	special	primary	2

Comments:

A ferromagnetic state emerges near 69 K with a small saturation moment of about 0.2 mB on Co atoms.
At 14 K the material enters an antiferromagnetic state with propagation vector ( 0, 0, 1/2) and small ordered moments on
Co and Nd (~ 0.3 mB). Near 3.5 K a third transition is observed, and corresponds to the antiferromagnetic ordering of
larger moments on Nd (~ 1.39 mB), with the same propagation vector.
In the article the wrong magnetic space group Pcc'n is given for the proposed model (instead of P_anma).
Due to powder averaging, the direction of the magnetic momtnent in the ab plane cannot be uniquely determined. A similar model, where the momnts are paralell to the [110] direction can be defined by using the magnetic space group C_cmca.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry

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

NdCoAsO (#1.179)