MAGNDATA - Collection of Magnetic Structures

MAGNDATA

Collection of Magnetic Structures

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

working...

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

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Tb1	Tb	0.17470	0.67470	0.25000	1.	8	m_x,m_y,0	6.15	6.15	0.0	8.70

Label	Atom type	x	y	z	Occupancy	Multiplicity
Pd1	Pd	0.37260	0.87260	0.00000	1.	8
Sn1	Sn	0.00000	0.00000	0.00000	0.972	4
Pd2	Pd	0.00000	0.00000	0.13000	0.014	8

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.17470	0.67470	0.25000	m_x,m_y,0	6.15000	6.15000	0.00000
2	0.32530	0.17470	0.75000	-m_x,m_y,0	-6.15000	6.15000	0.00000
3	0.82530	0.32530	0.75000	-m_x,-m_y,0	-6.15000	-6.15000	0.00000
4	0.67470	0.82530	0.25000	m_x,-m_y,0	6.15000	-6.15000	0.00000
(0,0,1/2)' + set click here to show and hide
5	0.17470	0.67470	0.75000	-m_x,-m_y,0	-6.15000	-6.15000	0.00000
6	0.32530	0.17470	0.25000	m_x,-m_y,0	6.15000	-6.15000	0.00000
7	0.82530	0.32530	0.25000	m_x,m_y,0	6.15000	6.15000	0.00000
8	0.67470	0.82530	0.75000	-m_x,m_y,0	-6.15000	6.15000	0.00000

Atom	x	y	z
1	0.37260	0.87260	0.00000
2	0.12740	0.37260	0.00000
3	0.62740	0.12740	0.50000
4	0.87260	0.62740	0.50000
(0,0,1/2)' + set click here to show and hide
5	0.37260	0.87260	0.50000
6	0.12740	0.37260	0.50000
7	0.62740	0.12740	0.00000
8	0.87260	0.62740	0.00000

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

Atom	x	y	z
1	0.00000	0.00000	0.13000
2	0.50000	0.50000	0.87000
3	0.00000	0.00000	0.37000
4	0.50000	0.50000	0.63000
(0,0,1/2)' + set click here to show and hide
5	0.00000	0.00000	0.63000
6	0.50000	0.50000	0.37000
7	0.00000	0.00000	0.87000
8	0.50000	0.50000	0.13000

Reference: D. Laffargue, T. Roisnel, B. Chevalier and F. Bouree, Journal of Alloys and Compounds (1997) 262-263 219-224.
DOI: 10.1016/s0925-8388(97)00385
Atomic positions from: ICSD #54397

Parent space group (paramagnetic phase): P4/mbm (#127)
Propagation vector: k1 (0, 0, 1/2)

Transition Temperature: 20.8 K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
7.63330 7.63330 7.47480 90.00 90.00 90.00
Transformation from parent structure: (a,b,2c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P_bnma (#62.451) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (b,c,a;0,0,1/4)
    [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\|
Tb1	Tb	0.17470	0.67470	0.25000	8	m_x,m_y,0	6.15	6.15	0.0	8.70

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.17470	0.67470	0.25000	m_x,m_y,0	6.15000	6.15000	0.00000
2	0.32530	0.17470	0.75000	-m_x,m_y,0	-6.15000	6.15000	0.00000
3	0.82530	0.32530	0.75000	-m_x,-m_y,0	-6.15000	-6.15000	0.00000
4	0.67470	0.82530	0.25000	m_x,-m_y,0	6.15000	-6.15000	0.00000
(0,0,1/2)' + set click here to show and hide
5	0.17470	0.67470	0.75000	-m_x,-m_y,0	-6.15000	-6.15000	0.00000
6	0.32530	0.17470	0.25000	m_x,-m_y,0	6.15000	-6.15000	0.00000
7	0.82530	0.32530	0.25000	m_x,m_y,0	6.15000	6.15000	0.00000
8	0.67470	0.82530	0.75000	-m_x,m_y,0	-6.15000	6.15000	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:

NPD
Between 20.8K and 27.3K an incommensurate magnetic phase with propagation vector (k,k,1/2), with k around 0.1, is observed.
Positional structure from room temperature data
The composition according to the site aoccupancies slightly differs from the nominal one
Tb Moment modulus: 8.70(5)

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (10 possible)
2-dim irrep along a special direction
The direction of the moment on the ab plane is not symmetry forced.

Bilbao Crystallographic Server
https://www.cryst.ehu.es

For comments, please mail to
administrador.bcs@ehu.eus

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

Tb2Pd2.05Sn0.95 (#1.336)

Tb₂Pd_2.05Sn_0.95 (#1.336)