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	{ 2₀₁₀ \| 1/2 1/2 0 }
3	-x,-y,-z,-1	{ -1' \| 0 }
4	x+1/2,-y+1/2,z,-1	{ m'₀₁₀ \| 1/2 1/2 0 }

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	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
B1	B	−0.0007(3)	−0.000(1)	0.2016(4)	1
B2	B	0.0887(5)	0.5868(4)	0.5004(7)	4
B3_1	B	0.9604(5)	0.1771(5)	0.4996(7)	4
B3_2	B	0.3233(5)	0.5379(4)	0.5007(7)	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.31750	0.81790	0.99960	m_x,m_y,m_z	2.45000	2.45000	5.94000
2	0.18250	0.31790	0.00040	-m_x,m_y,-m_z	-2.45000	2.45000	-5.94000
3	0.68250	0.18210	0.00040	-m_x,-m_y,-m_z	-2.45000	-2.45000	-5.94000
4	0.81750	0.68210	0.99960	m_x,-m_y,m_z	2.45000	-2.45000	5.94000

Atom	x	y	z
1

Atom	x	y	z
1	0.08870	0.58680	0.50040
2	0.41130	0.08680	0.49960
3	0.91130	0.41320	0.49960
4	0.58870	0.91320	0.50040

Atom	x	y	z
1	0.96040	0.17710	0.49960
2	0.53960	0.67710	0.50040
3	0.03960	0.82290	0.50040
4	0.46040	0.32290	0.49960

Atom	x	y	z
1	0.32330	0.53790	0.50070
2	0.17670	0.03790	0.49930
3	0.67670	0.46210	0.49930
4	0.82330	0.96210	0.50070

Reference: Hasung Sim, Seongsu Lee, Kun-Pyo Hong, Jaehong Jeong, R. Zhang, T. Kamiyama, D. T. Adroja, C. A. Murray, S. P. Thompson, F. Iga, S. Ji, D. Khomskii, Je-Geun Park, PHYSICAL REVIEW B (2016) 94 195128
DOI: 10.1103/PhysRevB.94.195128
Atomic positions from: same reference

Parent space group (paramagnetic phase): P4/mbm (#127)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 12.5 K
Experiment Temperature: 5 K

Lattice parameters of the magnetic unit cell:
7.10820 7.10820 4.01960 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2₁/c' (#14.78) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (c,b,-a;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2/m' (5.4.15)
    [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\|
Dy1	Dy	0.3175(2)	0.8179(2)	-0.0004(3)	4	m_x,m_y,m_z	2.45	2.45	5.94	6.88

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.31750	0.81790	0.99960	m_x,m_y,m_z	2.45000	2.45000	5.94000
2	0.18250	0.31790	0.00040	-m_x,m_y,-m_z	-2.45000	2.45000	-5.94000
3	0.68250	0.18210	0.00040	-m_x,-m_y,-m_z	-2.45000	-2.45000	-5.94000
4	0.81750	0.68210	0.99960	m_x,-m_y,m_z	2.45000	-2.45000	5.94000

[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	presence
mGM1-	1	1		primary	1
mGM5-	2	2	special	primary	1
mGM2-	1	1	special	secondary	1	no

Comments:

NPD
The positional structure has a small monoclinic distortion with respect to the parent SG P4/mbm, consistent with the MSG, which is probably induced by the magnetic ordering.
Another AFM phase between 20K and 12.5 with spins along c is mentioned, but not fully specified. Probably it corresponds to the mGM5- component of the ordering present here, which alone result in the MSG Pb'am (b,-a,c;000) (see entry 0.22).

Comments (symmetry):

1k magnetic structure
two primary irreps involved
A secondary irrep is allowed by the MSG, but it is not present

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

DyB4 (#0.1128)

DyB₄ (#0.1128)