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	-y,x,z,+1	{ 4⁺₀₀₁ \| 0 }
3	y,-x,z,+1	{ 4^-₀₀₁ \| 0 }
4	-x,-y,z,+1	{ 2₀₀₁ \| 0 }
5	-x+1/2,-y+1/2,-z,+1	{ -1 \| 1/2 1/2 0 }
6	y+1/2,-x+1/2,-z,+1	{ -4⁺₀₀₁ \| 1/2 1/2 0 }
7	-y+1/2,x+1/2,-z,+1	{ -4^-₀₀₁ \| 1/2 1/2 0 }
8	x+1/2,y+1/2,-z,+1	{ m₀₀₁ \| 1/2 1/2 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

Label	Atom type	x	y	z	Multiplicity
Cu1	Cu	0.00000	0.50000	0.00000	2
N1	N	0.00000	0.00000	0.50000	2

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.75000	0.75000	0.50000	m_x,m_y,m_z	-2.55000	-1.27000	0.20000
2	0.25000	0.75000	0.50000	-m_y,m_x,m_z	1.27000	-2.55000	0.20000
3	0.75000	0.25000	0.50000	m_y,-m_x,m_z	-1.27000	2.55000	0.20000
4	0.25000	0.25000	0.50000	-m_x,-m_y,m_z	2.55000	1.27000	0.20000

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	0.65000
2	0.50000	0.50000	0.00000	0,0,m_z	0.00000	0.00000	0.65000

Atom	x	y	z
1	0.00000	0.50000	0.00000
2	0.50000	0.00000	0.00000

Atom	x	y	z
1	0.00000	0.00000	0.50000
2	0.50000	0.50000	0.50000

Reference: Fruchart, D. et al., Journal of the Physical Society of Japan (1978) 44 781 - 791
DOI: 10.1143/JPSJ.44.781
Atomic positions from: ICSD #628356

Parent space group (paramagnetic phase): Pm-3m (#221)
Propagation vector(s):
k1 (1/2, 1/2, 0)
k2 (0, 0, 0)

Transition Temperature: 143 K

Lattice parameters of the magnetic unit cell:
5.52390 5.52390 3.90600 90.00 90.00 90.00
Transformation from parent structure: (a-b,a+b,c;1/2,1/2,0)
    [View matrix form]

BNS Magnetic Space Group: P4/n (#85.59) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (b,-a,c;1/4,-1/4,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 4/m.1 (11.1.35)
    [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\|
Mn1_1	Mn	0.75000	0.75000	0.50000	4	m_x,m_y,m_z	-2.55	-1.27	0.2	2.86
Mn1_2	Mn	0.00000	0.00000	0.00000	2	0,0,m_z	0.0	0.0	0.65	0.65

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.75000	0.75000	0.50000	m_x,m_y,m_z	-2.55000	-1.27000	0.20000
2	0.25000	0.75000	0.50000	-m_y,m_x,m_z	1.27000	-2.55000	0.20000
3	0.75000	0.25000	0.50000	m_y,-m_x,m_z	-1.27000	2.55000	0.20000
4	0.25000	0.25000	0.50000	-m_x,-m_y,m_z	2.55000	1.27000	0.20000

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	0.65000
2	0.50000	0.50000	0.00000	0,0,m_z	0.00000	0.00000	0.65000

[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
mM4-	3	3	special	primary	1
mM2-	3	3	special	primary	1
mGM4+	3	3	special	primary	2

Comments:

Unspecified neutron diffraction technique.
Unspecified orientation of the moment. The orientation here approximates the one shown graphically in the article.
A tetragonal structural distortion at the magnetic transition is reported, but not specified.
Weak FM component is a primary order parameter (it cannot be induced by the AFM ordering).
The magnetic configuration involves 3 irreps acting as primary order parameters.
It is not clear if simpler orderings with less number of active irreps and higher symmetries have been fully explored and checked.

Comments (symmetry):

2k magnetic structure
Three primary irreps active

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

Mn3CuN (#2.5)

Mn₃CuN (#2.5)