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+1/2,-z,+1	{ 2₀₁₀ \| 0 1/2 0 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x,-y+1/2,z,+1	{ m₀₁₀ \| 0 1/2 0 }
5	x+1/2,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 1/2 1/2 1/2 }
6	-x+1/2,-y,z+1/2,-1	{ 2'₀₀₁ \| 1/2 0 1/2 }
7	-x+1/2,y+1/2,z+1/2,-1	{ m'₁₀₀ \| 1/2 1/2 1/2 }
8	x+1/2,y,-z+1/2,-1	{ m'₀₀₁ \| 1/2 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,-z,+1	2₀₁₀
3	-x,-y,-z,+1	-1
4	x,-y,z,+1	m₀₁₀
5	x,-y,-z,-1	2'₁₀₀
6	-x,-y,z,-1	2'₀₀₁
7	-x,y,z,-1	m'₁₀₀
8	x,y,-z,-1	m'₀₀₁

Label	Atom type	x	y	z	Multiplicity
K1	K	0.5124(4)	0.250000	0.0052(8)	4
F1	F	-0.0026(4)	0.250000	-0.0381(4)	4
F2	F	0.2726(1)	0.0180(2)	0.2278(2)	8

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	4.80000
2	0.00000	0.50000	0.00000	-m_x,m_y,-m_z	-4.80000
3	0.50000	0.50000	0.50000	-m_x,m_y,m_z	4.80000
4	0.50000	0.00000	0.50000	m_x,m_y,-m_z	-4.80000

Atom	x	y	z
1	0.51240	0.25000	0.00520
2	0.48760	0.75000	0.99480
3	0.01240	0.25000	0.49480
4	0.98760	0.75000	0.50520

Atom	x	y	z
1	0.99740	0.25000	0.96190
2	0.00260	0.75000	0.03810
3	0.49740	0.25000	0.53810
4	0.50260	0.75000	0.46190

Atom	x	y	z
1	0.27260	0.01800	0.22780
2	0.72740	0.51800	0.77220
3	0.72740	0.98200	0.77220
4	0.27260	0.48200	0.22780
5	0.77260	0.48200	0.27220
6	0.22740	0.98200	0.72780
7	0.22740	0.51800	0.72780
8	0.77260	0.01800	0.27220

Reference: K.S. Knight, D.D. Khalyavin, P. Manuel, C.L. Bull, P. McIntyre, Journal of Alloys and Compounds (2020) 842 155935
DOI: 10.1016/j.jallcom.2020.155935
Atomic positions from: ICSD #31498

Parent space group (paramagnetic phase): Pnma (#62)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 77 K
Experiment Temperature: 10 K

Lattice parameters of the magnetic unit cell:
5.88848(6) 8.34826(9) 5.90193(6) 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pn'ma' (#62.448) (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: 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_y	M_z	\|M\|
Mn1	Mn	0.000000	0.000000	0.000000	4	m_x,m_y,m_z	0.0	0.0	4.8(2)	4.80

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	4.80000
2	0.00000	0.50000	0.00000	-m_x,m_y,-m_z	-4.80000
3	0.50000	0.50000	0.50000	-m_x,m_y,m_z	4.80000
4	0.50000	0.00000	0.50000	m_x,m_y,-m_z	-4.80000

[Show all magnetic atoms in unit cell and their moment relations]

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM4+	1	1	primary	3

Comments:

The old entry from 15/10/2020 has been corrected after a communication of Chang Liu
NPD
Above TN2=77K, up to TN1=86.8K, another magnetic phase with tetragonal symmetry is reported (see next entry)
The structure has been transfromed here to the standard Pnma setting.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (4 possible)
Weak FM along b

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

KMnF3 (#0.432)

KMnF₃ (#0.432)