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	-x,-x+y,-z,-1	{ 2'₀₁₀ \| 0 }
4	x,x-y,-z+1/2,-1	{ 2'₂₁₀ \| 0 0 1/2 }
5	-x,-y,-z,+1	{ -1 \| 0 }
6	x,y,-z+1/2,+1	{ m₀₀₁ \| 0 0 1/2 }
7	x,x-y,z,-1	{ m'₀₁₀ \| 0 }
8	-x,-x+y,z+1/2,-1	{ m'₂₁₀ \| 0 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁
3	-x,-x+y,-z,-1	2'₀₁₀
4	x,x-y,-z,-1	2'₂₁₀
5	-x,-y,-z,+1	-1
6	x,y,-z,+1	m₀₀₁
7	x,x-y,z,-1	m'₀₁₀
8	-x,-x+y,z,-1	m'₂₁₀

Label	Atom type	x	y	z	Multiplicity
Rh1	Rh	0.333333	0.666667	0.106(8)	4
Si1_1	Si	0.166(6)	0.332(12)	0.004(5)	8
Si1_2	Si	0.668(12)	0.834(6)	0.004(5)	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	5.90000
2	0.00000	0.00000	0.75000	0,0,m_z	0.00000	0.00000	5.90000

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.50900	0.01800	0.25000	0,0,m_z	-5.90000
2	0.49100	0.98200	0.75000	0,0,m_z	-5.90000
3	0.49100	0.50900	0.75000	0,0,m_z	-5.90000
4	0.50900	0.49100	0.25000	0,0,m_z	-5.90000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.98200	0.49100	0.25000	0,0,m_z	0.00000	0.00000	5.90000
2	0.01800	0.50900	0.75000	0,0,m_z	0.00000	0.00000	5.90000

Atom	x	y	z
1	0.33333	0.66667	0.10600
2	0.66667	0.33333	0.60600
3	0.66667	0.33333	0.89400
4	0.33333	0.66667	0.39400

Atom	x	y	z
1	0.16600	0.33200	0.00400
2	0.83400	0.66800	0.50400
3	0.83400	0.16600	0.99600
4	0.16600	0.83400	0.49600
5	0.83400	0.66800	0.99600
6	0.16600	0.33200	0.49600
7	0.16600	0.83400	0.00400
8	0.83400	0.16600	0.50400

Atom	x	y	z
1	0.66800	0.83400	0.00400
2	0.33200	0.16600	0.50400
3	0.33200	0.16600	0.99600
4	0.66800	0.83400	0.49600

Reference: W. Bazela, E. Wawrzynska, B. Penc, N. Stusser, A. Szytula, A. Zygmunt, J. Alloys Compd. (2003) 360 76 - 80
DOI: 10.1016/S0925-8388(03)00374-8
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: 1.5 K

Lattice parameters of the magnetic unit cell:
8.097(2) 8.097(2) 7.725(2) 90 90 120
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: (b,2a+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	5.9(1)	5.90
Er2_1	Er	0.509(4)	0.018(8)	0.25000	4	0,0,m_z	-5.9(1)	5.90
Er2_2	Er	0.982(8)	0.491(4)	0.25000	2	0,0,m_z	5.9(1)	5.90

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	5.90000
2	0.00000	0.00000	0.75000	0,0,m_z	0.00000	0.00000	5.90000

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.50900	0.01800	0.25000	0,0,m_z	-5.90000
2	0.49100	0.98200	0.75000	0,0,m_z	-5.90000
3	0.49100	0.50900	0.75000	0,0,m_z	-5.90000
4	0.50900	0.49100	0.25000	0,0,m_z	-5.90000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.98200	0.49100	0.25000	0,0,m_z	0.00000	0.00000	5.90000
2	0.01800	0.50900	0.75000	0,0,m_z	0.00000	0.00000	5.90000

[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 positional structure is from a determination at 8 K under P63/mmc.
MSG identified 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 Rayaprol et al. in [J. Magn. Magn. Mater. 654 (2026) 174214 ;10.1016/j.jmmm.2026.174214] (see entry 0.1186), 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 (#0.1187)

Er₂RhSi₃ (#0.1187)