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+1/2,z+1/2,+1	{ m₁₀₀ \| 1/2 1/2 1/2 }
3	-x+1/2,-y,z+1/2,-1	{ 2'₀₀₁ \| 1/2 0 1/2 }
4	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	m₁₀₀
3	-x,-y,z,-1	2'₀₀₁
4	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
Nb1_1	Nb	0.0317(1)	0.25000	0.1715(1)	2
Nb1_2	Nb	0.9683(1)	0.75000	0.8285(1)	2
P1_1	P	0.2674(2)	0.25000	0.8688(1)	2
P1_2	P	0.7326(2)	0.75000	0.1312(1)	2

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.14110	0.25000	0.55950	m_x,0,m_z	0.83000	0.00000	0.88000
2	0.35890	0.75000	0.05950	m_x,0,-m_z	0.83000	0.00000	-0.88000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.85890	0.75000	0.44050	m_x,0,m_z	-0.83000	0.00000	0.88000
2	0.64110	0.25000	0.94050	m_x,0,-m_z	-0.83000	0.00000	-0.88000

Atom	x	y	z
1	0.03170	0.25000	0.17150
2	0.46830	0.75000	0.67150

Atom	x	y	z
1	0.96830	0.75000	0.82850
2	0.53170	0.25000	0.32850

Atom	x	y	z
1	0.26740	0.25000	0.86880
2	0.23260	0.75000	0.36880

Atom	x	y	z
1	0.73260	0.75000	0.13120
2	0.76740	0.25000	0.63120

Reference: M. Matsuda, Depei Zhang, Y. Kuwata, Q. Zhang, T. Sakurai, H. Ohta, H. Sugawara, K. Takeda, J. Hayashi, H. Kotegawa, PHYSICAL REVIEW B (2021) 104 174413
DOI: 10.1103/PhysRevB.104.174413
Atomic positions from: same reference

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

Transition Temperature: 233 K
Experiment Temperature: 9 K

Lattice parameters of the magnetic unit cell:
6.1661(1) 3.5325(1) 7.2199(1) 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pm'n2₁' (#31.125) (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: m'm2' (7.3.22)
    [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	0.1411(2)	0.25000	0.5595(2)	2	m_x,0,m_z	0.83(7)	0.0	0.88(5)	1.21
Mn1_2	Mn	0.8589(2)	0.75000	0.4405(2)	2	m_x,0,m_z	-0.83(7)	0.0	0.88(5)	1.21

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.14110	0.25000	0.55950	m_x,0,m_z	0.83000	0.00000	0.88000
2	0.35890	0.75000	0.05950	m_x,0,-m_z	0.83000	0.00000	-0.88000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.85890	0.75000	0.44050	m_x,0,m_z	-0.83000	0.00000	0.88000
2	0.64110	0.25000	0.94050	m_x,0,-m_z	-0.83000	0.00000	-0.88000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM3+	1	1	primary	2
mGM4-	1	1	primary	2

Comments:

NPD
The position structure is described with an origin shift (0,0,1/2) with respect to the way the position structure is given in the table of the paper. This is done to be consistent with the graphical description shown in the paper.

Comments (symmetry):

1k magnetic structure
Two irreps involved. This implies two order parameters in the sense of Landau theory.

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

NbMnP (#0.803)