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+1/2,-y,z+1/2,+1	{ 2₀₀₁ \| 1/2 0 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x+1/2,y,-z+1/2,+1	{ m₀₀₁ \| 1/2 0 1/2 }
5	x+1/2,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 1/2 1/2 1/2 }
6	-x,y+1/2,-z,-1	{ 2'₀₁₀ \| 0 1/2 0 }
7	-x+1/2,y+1/2,z+1/2,-1	{ m'₁₀₀ \| 1/2 1/2 1/2 }
8	x,-y+1/2,z,-1	{ m'₀₁₀ \| 0 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁
3	-x,-y,-z,+1	-1
4	x,y,-z,+1	m₀₀₁
5	x,-y,-z,-1	2'₁₀₀
6	-x,y,-z,-1	2'₀₁₀
7	-x,y,z,-1	m'₁₀₀
8	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
O1	O	0.98770	0.25000	0.42290	4
O2	O	0.28210	0.03780	0.71640	8

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.53020	0.25000	0.50450	m_x,0,m_z	-0.06000
2	0.96980	0.75000	0.00450	-m_x,0,m_z	0.06000
3	0.46980	0.75000	0.49550	m_x,0,m_z	-0.06000
4	0.03020	0.25000	0.99550	-m_x,0,m_z	0.06000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	0.02000	2.50000
2	0.00000	0.00000	0.50000	-m_x,-m_y,m_z	-0.02000	-2.50000
3	0.00000	0.50000	0.50000	-m_x,m_y,m_z	-0.02000	2.50000
4	0.50000	0.50000	0.00000	m_x,-m_y,m_z	0.02000	-2.50000

Atom	x	y	z
1	0.98770	0.25000	0.42290
2	0.51230	0.75000	0.92290
3	0.01230	0.75000	0.57710
4	0.48770	0.25000	0.07710

Atom	x	y	z
1	0.28210	0.03780	0.71640
2	0.21790	0.96220	0.21640
3	0.71790	0.96220	0.28360
4	0.78210	0.03780	0.78360
5	0.78210	0.46220	0.78360
6	0.71790	0.53780	0.28360
7	0.21790	0.53780	0.21640
8	0.28210	0.46220	0.71640

Reference: Fereidoon S. Razavi, Pascal Puphal, Clemens Ritter, Reinhard K. Kremer, PHYSICAL REVIEW B (2025) 112 224438
DOI: 10.1103/mgs3-xj3v
Atomic positions from: same reference

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

Transition Temperature: 260 K
Experiment Temperature: 1.6 K

Lattice parameters of the magnetic unit cell:
5.47580 7.72440 5.48320 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pn'm'a (#62.446) (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\|
Ce1	Ce	0.53020	0.25000	0.50450	4	m_x,0,m_z	-0.06(1)	0.0	0.0	0.06
Cr1	Cr	0.50000	0.00000	0.00000	4	m_x,m_y,m_z	0.02(1)	2.5(1)	0.0	2.50

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.53020	0.25000	0.50450	m_x,0,m_z	-0.06000
2	0.96980	0.75000	0.00450	-m_x,0,m_z	0.06000
3	0.46980	0.75000	0.49550	m_x,0,m_z	-0.06000
4	0.03020	0.25000	0.99550	-m_x,0,m_z	0.06000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	0.02000	2.50000
2	0.00000	0.00000	0.50000	-m_x,-m_y,m_z	-0.02000	-2.50000
3	0.00000	0.50000	0.50000	-m_x,m_y,m_z	-0.02000	2.50000
4	0.50000	0.50000	0.00000	m_x,-m_y,m_z	0.02000	-2.50000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM2+	1	1	primary	5

Comments:

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep

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

CeCrO3 (#0.1145)

CeCrO₃ (#0.1145)