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,-y,-z,+1	{ 2₁₀₀ \| 0 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	-x,y,z,+1	{ m₁₀₀ \| 0 }
5	-x,-y,z,-1	{ 2'₀₀₁ \| 0 }
6	-x,y,-z,-1	{ 2'₀₁₀ \| 0 }
7	x,y,-z,-1	{ m'₀₀₁ \| 0 }
8	x,-y,z,-1	{ m'₀₁₀ \| 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
Si1	Si	0.50000	0.50000	0.22470	2
C1	C	0.00000	0.00000	0.50000	1

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

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.50000	m_x,0,0	0.66000	0.00000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.50000	m_x,0,0	-0.66000	0.00000	0.00000

Atom	x	y	z
1	0.50000	0.50000	0.22470
2	0.50000	0.50000	0.77530

Atom	x	y	z
1	0.00000	0.00000	0.50000

Reference: P. Lemoine, A. Verniere, M. Pasturel, G. Venturini and B. Malaman, Inorganic Chemistry (2018) 57 2546-2557.
DOI: 10.1021/acs.inorgchem.7b02901
Atomic positions from: ICSD #432804

Parent space group (paramagnetic phase): P4/mmm (#123)
Propagation vector: k1 (0, 0, 0)
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
3.98300 3.98300 5.16000 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pm'm'm (#47.252) (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\|
U1	U	0.00000	0.00000	0.00000	1	m_x,0,0	0.0	0.00
Cr1_1	Cr	0.00000	0.50000	0.50000	1	m_x,0,0	0.66(5)	0.66
Cr1_2	Cr	0.50000	0.00000	0.50000	1	m_x,0,0	-0.66	0.66

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

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.50000	m_x,0,0	0.66000	0.00000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.50000	m_x,0,0	-0.66000	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
mGM5+	2	2	special	primary	3

Comments:

NPD
Transition temperature unknown (above 300K)

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
2-irrep along a special direction as primary
This spin arrangement on the basal plane fits slightly better the data than an equivalent one along the z direction. But while the axial arrangement is a tetragonal AFM structure with net magnetization zero forced by symmetry, this arrangement on the basal plane implies a splitting of the Cr site into two symmetry-independent sites, and the structure can be considered a compensated ferrimagnetic, with a completely MSG, allowing FM along a.

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

UCr2Si2C (#0.499)

UCr₂Si₂C (#0.499)