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	z,x,y,+1	{ 3⁺₁₁₁ \| 0 }
3	y,z,x,+1	{ 3^-₁₁₁ \| 0 }
4	-y,-x,-z,+1	{ 2_1-10 \| 0 }
5	-z,-y,-x,+1	{ 2_-101 \| 0 }
6	-x,-z,-y,+1	{ 2_01-1 \| 0 }
7	-x,-y,-z,+1	{ -1 \| 0 }
8	-z,-x,-y,+1	{ -3⁺₁₁₁ \| 0 }
9	-y,-z,-x,+1	{ -3^-₁₁₁ \| 0 }
10	y,x,z,+1	{ m_1-10 \| 0 }
11	z,y,x,+1	{ m_-101 \| 0 }
12	x,z,y,+1	{ m_01-1 \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	z,x,y,+1	3⁺₁₁₁
3	y,z,x,+1	3^-₁₁₁
4	-y,-x,-z,+1	2_1-10
5	-z,-y,-x,+1	2_-101
6	-x,-z,-y,+1	2_01-1
7	-x,-y,-z,+1	-1
8	-z,-x,-y,+1	-3⁺₁₁₁
9	-y,-z,-x,+1	-3^-₁₁₁
10	y,x,z,+1	m_1-10
11	z,y,x,+1	m_-101
12	x,z,y,+1	m_01-1

Label	Atom type	x	y	z	Occupancy	Multiplicity
Zn1	Zn	0.00000	0.00000	0.00000	0.83	1
N1	N	0.50000	0.50000	0.50000	0.99	1

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.50000	0,m_y,-m_y	0.00000	1.84000	-1.84000
2	0.50000	0.00000	0.50000	-m_y,0,m_y	-1.84000	0.00000	1.84000
3	0.50000	0.50000	0.00000	m_y,-m_y,0	1.84000	-1.84000	0.00000

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

Atom	x	y	z
1	0.00000	0.00000	0.00000

Atom	x	y	z
1	0.50000	0.50000	0.50000

Reference: S. Deng, Y. Sun, L. Wang, Z. Shi, H. Wu, Q. Huang, J. Yan, K. Shi, P. Hu, A. Zaoui, C. Wang, J. Phys. Chem. C (2024) 119 24983 - .
DOI: 10.1021/acs.jpcc.5b07225
Atomic positions from: same reference

Parent space group (paramagnetic phase): Pm-3m (#221)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 140 K
Experiment Temperature: 10 K

Lattice parameters of the magnetic unit cell:
3.90270 3.90270 3.90270 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: R-3m (#166.97) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a-b,b-c,a+b+c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: -3m (20.1.71)
    [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	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1	Mn	0.00000	0.50000	0.50000	1.	3	0,m_y,-m_y	0.0	1.84	-1.84	2.60
Mn2	Mn	0.00000	0.00000	0.00000	0.15	1	0,0,0	0.0	0.0	0.0	0.00

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.50000	0,m_y,-m_y	0.00000	1.84000	-1.84000
2	0.50000	0.00000	0.50000	-m_y,0,m_y	-1.84000	0.00000	1.84000
3	0.50000	0.50000	0.00000	m_y,-m_y,0	1.84000	-1.84000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	0,0,0	0.00000	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+	3	3	special	primary	1

Comments:

NPD
Intermediate phase of the nominal compound estabilized at low temperature through doping of the Zn site.

Comments (symmetry):

1k magnetic structure
3-dim irrep along a special direction

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

Mn3Zn0.83Mn0.15N0.99 (#0.1057)

Mn₃Zn_0.83Mn_0.15N_0.99 (#0.1057)