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,z+1/2,+1	{ 2₀₀₁ \| 0 0 1/2 }
3	-y,-x,-z+1/2,-1	{ 2'_1-10 \| 0 0 1/2 }
4	y,x,-z,-1	{ 2'₁₁₀ \| 0 }
5	-x,-y,-z,+1	{ -1 \| 0 }
6	x,y,-z+1/2,+1	{ m₀₀₁ \| 0 0 1/2 }
7	y,x,z+1/2,-1	{ m'_1-10 \| 0 0 1/2 }
8	-y,-x,z,-1	{ m'₁₁₀ \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁
3	-y,-x,-z,-1	2'_1-10
4	y,x,-z,-1	2'₁₁₀
5	-x,-y,-z,+1	-1
6	x,y,-z,+1	m₀₀₁
7	y,x,z,-1	m'_1-10
8	-y,-x,z,-1	m'₁₁₀

Label	Atom type	x	y	z	Multiplicity
Rh1	Rh	0.333333	0.666667	0.4690(7)	4
Si1_1	Si	0.1611(7)	0.3222(14)	0.4977(2)	8
Si1_2	Si	0.8389(7)	0.1611(7)	0.9977(2)	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.25000	0,0,m_z	0.00000	0.00000	8.10000
2	0.00000	0.00000	0.75000	0,0,m_z	0.00000	0.00000	8.10000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.49030	0.50970	0.75000	0,0,m_z	0.00000	0.00000	8.10000
2	0.50970	0.49030	0.25000	0,0,m_z	0.00000	0.00000	8.10000

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.50970	0.01940	0.25000	0,0,m_z	-8.10000
2	0.49030	0.98060	0.75000	0,0,m_z	-8.10000
3	0.98060	0.49030	0.25000	0,0,m_z	-8.10000
4	0.01940	0.50970	0.75000	0,0,m_z	-8.10000

Atom	x	y	z
1	0.33333	0.66667	0.46900
2	0.66667	0.33333	0.96900
3	0.33333	0.66667	0.03100
4	0.66667	0.33333	0.53100

Atom	x	y	z
1	0.16110	0.32220	0.49770
2	0.83890	0.67780	0.99770
3	0.67780	0.83890	0.00230
4	0.32220	0.16110	0.50230
5	0.83890	0.67780	0.50230
6	0.16110	0.32220	0.00230
7	0.32220	0.16110	0.99770
8	0.67780	0.83890	0.49770

Atom	x	y	z
1	0.83890	0.16110	0.99770
2	0.16110	0.83890	0.49770
3	0.83890	0.16110	0.50230
4	0.16110	0.83890	0.00230

Reference: S. Rayaprol, Kartik Iyer, Kalobaran Maiti, A. V. Morozkin, E. V. Sampathkumaran, J. Magn. Magn. Mater. (2026) 654 174214
DOI: 10.1016/j.jmmm.2026.174214
Atomic positions from: same reference

Parent space group (paramagnetic phase): P63/mmc (#194)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 5 K
Experiment Temperature: 3 K

Lattice parameters of the magnetic unit cell:
8.0862(7) 8.0862(7) 7.7246(7) 90.00 90.00 120.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Cm'c'm (#63.462) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a+b,-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_z	\|M\|
Er1	Er	0	0	0.25000	2	0,0,m_z	8.1(1)	8.10
Er2_1	Er	0.4903(3)	0.5097(3)	0.75000	2	0,0,m_z	8.1(1)	8.10
Er2_2	Er	0.5097(3)	0.0194(6)	0.25000	4	0,0,m_z	-8.1(1)	8.10

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.25000	0,0,m_z	0.00000	0.00000	8.10000
2	0.00000	0.00000	0.75000	0,0,m_z	0.00000	0.00000	8.10000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.49030	0.50970	0.75000	0,0,m_z	0.00000	0.00000	8.10000
2	0.50970	0.49030	0.25000	0,0,m_z	0.00000	0.00000	8.10000

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.50970	0.01940	0.25000	0,0,m_z	-8.10000
2	0.49030	0.98060	0.75000	0,0,m_z	-8.10000
3	0.98060	0.49030	0.25000	0,0,m_z	-8.10000
4	0.01940	0.50970	0.75000	0,0,m_z	-8.10000

[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
mGM2+	1	1		primary	2
mGM5+	2	2	special	primary	1

Comments:

NPD
The atomic positions are those of the 298 K P63/mmc refinement reported in Table 1 of the same article. The 3K lattice parameters are from the neutron refinement in Table 2.
The article assigns the MSG P21/m', but that assignment is incompatible with c-axis moments of the Er sites.
The MSG assigned in the paper is therefore inconsistent with the reported magnetic structure. It is corrected here.
The article describes the magnetic structure in a rather ambiguous form. The interpretation here may be incorrect.
The structure apparently differs from the model reported by Bazela et al. in [J. Alloys Compd. 360 (2003) 76; DOI:10.1016/S0925-8388(03)00374-8i] (see entry 0.1187), but it is an equivalent domain-related description, as can be seen by just transforming the two structures in the standard setting of the MSG with the available option in the database.

Comments (symmetry):

1k commensurate magnetic structure
Two irreps as primary: a 2-dim irrep along a special direction and a 1-dim irrep
FM along the z direction. Compensated ferrimagnetic.

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

Er2RhSi3 (#0.1186)

Er₂RhSi₃ (#0.1186)