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	-y,x,z,+1	{ 4⁺₀₀₁ \| 0 }
3	y,-x,z,+1	{ 4^-₀₀₁ \| 0 }
4	-x,-y,z,+1	{ 2₀₀₁ \| 0 }
5	-x,-y,-z,+1	{ -1 \| 0 }
6	y,-x,-z,+1	{ -4⁺₀₀₁ \| 0 }
7	-y,x,-z,+1	{ -4^-₀₀₁ \| 0 }
8	x,y,-z,+1	{ m₀₀₁ \| 0 }
9	x,-y,-z,-1	{ 2'₁₀₀ \| 0 }
10	-x,y,-z,-1	{ 2'₀₁₀ \| 0 }
11	y,x,-z,-1	{ 2'₁₁₀ \| 0 }
12	-y,-x,-z,-1	{ 2'_1-10 \| 0 }
13	-x,y,z,-1	{ m'₁₀₀ \| 0 }
14	x,-y,z,-1	{ m'₀₁₀ \| 0 }
15	-y,-x,z,-1	{ m'₁₁₀ \| 0 }
16	y,x,z,-1	{ m'_1-10 \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-y,x,z,+1	4⁺₀₀₁
3	y,-x,z,+1	4^-₀₀₁
4	-x,-y,z,+1	2₀₀₁
5	-x,-y,-z,+1	-1
6	y,-x,-z,+1	-4⁺₀₀₁
7	-y,x,-z,+1	-4^-₀₀₁
8	x,y,-z,+1	m₀₀₁
9	x,-y,-z,-1	2'₁₀₀
10	-x,y,-z,-1	2'₀₁₀
11	y,x,-z,-1	2'₁₁₀
12	-y,-x,-z,-1	2'_1-10
13	-x,y,z,-1	m'₁₀₀
14	x,-y,z,-1	m'₀₁₀
15	-y,-x,z,-1	m'₁₁₀
16	y,x,z,-1	m'_1-10

Label	Atom type	x	y	z	Multiplicity
Pd1_1	Pd	0.00000	0.50000	0.08333	4
Pd1_2	Pd	0.50000	0.00000	0.25000	4
Pd1_3	Pd	0.00000	0.50000	0.41667	4
Si1_1	Si	0.00000	0.00000	0.12720	2
Si1_2	Si	0.50000	0.50000	0.29387	2
Si1_3	Si	0.50000	0.50000	0.03947	2
Si1_4	Si	0.00000	0.00000	0.46053	2
Si1_5	Si	0.00000	0.00000	0.20613	2
Si1_6	Si	0.50000	0.50000	0.62720	2

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	0,0,m_z	0.00000	0.00000	3.37000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.50000	0.16667	0,0,m_z	0.00000	0.00000	-2.34500
2	0.50000	0.50000	0.83333	0,0,m_z	0.00000	0.00000	-2.34500

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.33333	0,0,m_z	0.00000	0.00000	0.29500
2	0.00000	0.00000	0.66667	0,0,m_z	0.00000	0.00000	0.29500

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.50000	0.50000	0,0,m_z	0.00000	0.00000	0.73000

Atom	x	y	z
1	0.00000	0.50000	0.08333
2	0.50000	0.00000	0.08333
3	0.00000	0.50000	0.91667
4	0.50000	0.00000	0.91667

Atom	x	y	z
1	0.50000	0.00000	0.25000
2	0.00000	0.50000	0.25000
3	0.50000	0.00000	0.75000
4	0.00000	0.50000	0.75000

Atom	x	y	z
1	0.00000	0.50000	0.41667
2	0.50000	0.00000	0.41667
3	0.00000	0.50000	0.58333
4	0.50000	0.00000	0.58333

Atom	x	y	z
1	0.00000	0.00000	0.12720
2	0.00000	0.00000	0.87280

Atom	x	y	z
1	0.50000	0.50000	0.29387
2	0.50000	0.50000	0.70613

Atom	x	y	z
1	0.50000	0.50000	0.03947
2	0.50000	0.50000	0.96053

Atom	x	y	z
1	0.00000	0.00000	0.46053
2	0.00000	0.00000	0.53947

Atom	x	y	z
1	0.00000	0.00000	0.20613
2	0.00000	0.00000	0.79387

Atom	x	y	z
1	0.50000	0.50000	0.62720
2	0.50000	0.50000	0.37280

Reference: H Ptasiewicz-Bak, J Leciejewicz, A Zygmunt, J. Phys. F: Met. Phys. (1981) 11 1225 - ?
DOI: 10.1088/0305-4608/11/6/009
Atomic positions from: ICSD #108867

Parent space group (paramagnetic phase): I4/mmm (#139)
Propagation vector(s):
k1 (0, 0, 2/3)
k2 (1, 1, 1)

Transition Temperature: <80 K
Experiment Temperature: 4.2 K

Lattice parameters of the magnetic unit cell:
4.09700 4.09700 30.13800 90.00 90.00 90.00
Transformation from parent structure: (a,b,3c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P4/mm'm' (#123.345) (standard setting)
    [View symmetry operations]
Transformation to a standard setting: (a,b,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 4/mm'm' (15.6.58)
    [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_z	\|M\|
U1_1	U	0.00000	0.00000	0.00000	1	0,0,m_z	3.37	3.37
U1_2	U	0.50000	0.50000	0.16667	2	0,0,m_z	-2.345	2.35
U1_3	U	0.00000	0.00000	0.33333	2	0,0,m_z	0.295	0.29
U1_4	U	0.50000	0.50000	0.50000	1	0,0,m_z	0.73	0.73

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	0,0,m_z	0.00000	0.00000	3.37000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.50000	0.16667	0,0,m_z	0.00000	0.00000	-2.34500
2	0.50000	0.50000	0.83333	0,0,m_z	0.00000	0.00000	-2.34500

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.33333	0,0,m_z	0.00000	0.00000	0.29500
2	0.00000	0.00000	0.66667	0,0,m_z	0.00000	0.00000	0.29500

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.50000	0.50000	0,0,m_z	0.00000	0.00000	0.73000

[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	presence
mLD4(0,0,2/3)	2	1	special	primary	1
mM3+	1	1		primary	1
mLD4(0,0,1/3)	2	1	special	secondary	1	no
mGM3+	1	1		secondary	1	no

Comments:

NPD
Position structure from a determination at 293K
FM along c
one of the propagation vectors is given in the paper as (0,0,0.662(10)). Here it is considered to be commensurate (0,0,2/3), which is within the reported error.
The paper also reports the structure determined at 80K. A rather different 1k model without the modulation with propagation vector (0,0,1) (see entry #1.0.43), with a different MSG. The transition temperature (below 80K) between these two phases is not given.
See entry #1.536 for a quite different model of this phase, with only the irrep mM3+ involved.

Comments (symmetry):

2k magnetic structure
k-maximal magnetic symmetry
two irreps as primary: two order parameters in the sense of Landau theory are involved.

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

UPd2Si2 (#2.65)

UPd₂Si₂ (#2.65)