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

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

Label	Atom type	x	y	z	Multiplicity
Zn1	Zn	0.00000	0.50000	0.00000	4
N1	N	0.00000	0.00000	0.25000	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.75000	0.75000	0.25000	m_x,m_y,0	0.61000	0.00000	0.00000
2	0.25000	0.75000	0.25000	m_x,-m_y,0	0.61000	0.00000	0.00000
3	0.25000	0.75000	0.75000	-m_x,m_y,0	-0.61000	0.00000	0.00000
4	0.75000	0.75000	0.75000	-m_x,-m_y,0	-0.61000	0.00000	0.00000
(1/2,1/2,1/2)' + set click here to show and hide
5	0.25000	0.25000	0.75000	-m_x,-m_y,0	-0.61000	0.00000	0.00000
6	0.75000	0.25000	0.75000	-m_x,m_y,0	-0.61000	0.00000	0.00000
7	0.75000	0.25000	0.25000	m_x,-m_y,0	0.61000	0.00000	0.00000
8	0.25000	0.25000	0.25000	m_x,m_y,0	0.61000	0.00000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	0,m_y,0	0.00000	1.03000	0.00000
2	0.00000	0.00000	0.50000	0,m_y,0	0.00000	1.03000	0.00000
(1/2,1/2,1/2)' + set click here to show and hide
3	0.50000	0.50000	0.50000	0,-m_y,0	0.00000	-1.03000	0.00000
4	0.50000	0.50000	0.00000	0,-m_y,0	0.00000	-1.03000	0.00000

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

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

Reference: D. FRUCHART, E.F. BERTAUT, R. MADAR and R. FRUCHART, Le Journal de Physique Colloques (1971) 32 C1-876-C1-877.
DOI: 10.1051/jphyscol:19711309
Atomic positions from: ICSD #76070

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

Transition Temperature: 140 K
Experiment Temperature: 4.2 K

Lattice parameters of the magnetic unit cell:
5.51830 5.51830 7.80400 90.00 90.00 90.00
Transformation from parent structure: (a-b,a+b,2c;1/2,1/2,0)
    [View matrix form]

BNS Magnetic Space Group: P_Ibcn (#60.432) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,b,c;0,-1/2,1/4)
    [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\|
Mn1_1	Mn	0.75000	0.75000	0.25000	8	m_x,m_y,0	0.61	0.0	0.0	0.61
Mn1_2	Mn	0.00000	0.00000	0.00000	4	0,m_y,0	0.0	1.03	0.0	1.03

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.75000	0.75000	0.25000	m_x,m_y,0	0.61000	0.00000	0.00000
2	0.25000	0.75000	0.25000	m_x,-m_y,0	0.61000	0.00000	0.00000
3	0.25000	0.75000	0.75000	-m_x,m_y,0	-0.61000	0.00000	0.00000
4	0.75000	0.75000	0.75000	-m_x,-m_y,0	-0.61000	0.00000	0.00000
(1/2,1/2,1/2)' + set click here to show and hide
5	0.25000	0.25000	0.75000	-m_x,-m_y,0	-0.61000	0.00000	0.00000
6	0.75000	0.25000	0.75000	-m_x,m_y,0	-0.61000	0.00000	0.00000
7	0.75000	0.25000	0.25000	m_x,-m_y,0	0.61000	0.00000	0.00000
8	0.25000	0.25000	0.25000	m_x,m_y,0	0.61000	0.00000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	0,m_y,0	0.00000	1.03000	0.00000
2	0.00000	0.00000	0.50000	0,m_y,0	0.00000	1.03000	0.00000
(1/2,1/2,1/2)' + set click here to show and hide
3	0.50000	0.50000	0.50000	0,-m_y,0	0.00000	-1.03000	0.00000
4	0.50000	0.50000	0.00000	0,-m_y,0	0.00000	-1.03000	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
mX5-	6	2	special	primary	2
mM5+	6	2	special	primary	1

Comments:

NPD
Lattice parameters from a room temperature experiment
A simpler k=0 magnetic structure is reported above 140K up to 183K (see #0.273).

Comments (symmetry):

2k magnetic structure
k-maximal symmetry
Two primary irreps along special directions active, one for each wave vector.
The Mn site splits into two independent sites. The spins of one them (Mn1_1) are arranged according to one of the irreps (mX5-) with propagation vector (0,0,1/2), while the spin arrangement of Mn1_2 corresponds to the other irrep (mM5+) with propagation vector (1/2,1/2,0)

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

Mn3ZnN (#2.31)

Mn₃ZnN (#2.31)