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+1/2,-z,+1	{ 2₀₁₀ \| 0 1/2 0 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x,-y+1/2,z,+1	{ m₀₁₀ \| 0 1/2 0 }
5	x+1/2,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 1/2 1/2 1/2 }
6	-x+1/2,-y,z+1/2,-1	{ 2'₀₀₁ \| 1/2 0 1/2 }
7	-x+1/2,y+1/2,z+1/2,-1	{ m'₁₀₀ \| 1/2 1/2 1/2 }
8	x+1/2,y,-z+1/2,-1	{ m'₀₀₁ \| 1/2 0 1/2 }

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	m₀₁₀
5	x,-y,-z,-1	2'₁₀₀
6	-x,-y,z,-1	2'₀₀₁
7	-x,y,z,-1	m'₁₀₀
8	x,y,-z,-1	m'₀₀₁

Label	Atom type	x	y	z	Multiplicity
O1	O	0.44500	0.25000	0.09700	4
O2	O	0.31900	0.06000	0.69700	8

Atom	x	y	z	Symmetry constraints on M
1	0.06930	0.25000	0.97900	0,m_y,0
2	0.93070	0.75000	0.02100	0,m_y,0
3	0.56930	0.25000	0.52100	0,m_y,0
4	0.43070	0.75000	0.47900	0,m_y,0

Atom	x	y	z	Symmetry constraints on M	M_y	M_z
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	0.70000	4.23000
2	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	0.70000	-4.23000
3	0.50000	0.50000	0.00000	-m_x,m_y,m_z	0.70000	4.23000
4	0.50000	0.00000	0.00000	m_x,m_y,-m_z	0.70000	-4.23000

Atom	x	y	z
1	0.44500	0.25000	0.09700
2	0.55500	0.75000	0.90300
3	0.94500	0.25000	0.40300
4	0.05500	0.75000	0.59700

Atom	x	y	z
1	0.31900	0.06000	0.69700
2	0.68100	0.56000	0.30300
3	0.68100	0.94000	0.30300
4	0.31900	0.44000	0.69700
5	0.81900	0.44000	0.80300
6	0.18100	0.94000	0.19700
7	0.18100	0.56000	0.19700
8	0.81900	0.06000	0.80300

Reference: A.K. Ovsianikov, O.V. Usmanov, I.A. Zobkalo, V. Hutanu, S.N. Barilo, N.A. Liubachko, K.A. Shaykhutdinov, K. Yu Terentjev, S.V. Semenov, T. Chatterji, M. Meven, P.J. Brown, G. Roth, L. Peters, H. Deng, A. Wu, Journal of Magnetism and Magnetic Materials (2022) 557 169431
DOI: 10.1016/j.jmmm.2022.169431
Atomic positions from: same reference

Parent space group (paramagnetic phase): Pnma (#62)
Propagation vector: k1 (0, 0, 0)
Experiment Temperature: 60 K

Lattice parameters of the magnetic unit cell:
5.58250 7.58450 5.26800 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pn'ma' (#62.448) (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\|
Ho1	Ho	0.06930	0.25000	0.97900	4	0,m_y,0	0.0	0.0	0.0	0.00
Fe1	Fe	0.00000	0.00000	0.50000	4	m_x,m_y,m_z	0.0	0.7(2)	4.23(8)	4.29

Atom	x	y	z	Symmetry constraints on M
1	0.06930	0.25000	0.97900	0,m_y,0
2	0.93070	0.75000	0.02100	0,m_y,0
3	0.56930	0.25000	0.52100	0,m_y,0
4	0.43070	0.75000	0.47900	0,m_y,0

Atom	x	y	z	Symmetry constraints on M	M_y	M_z
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	0.70000	4.23000
2	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	0.70000	-4.23000
3	0.50000	0.50000	0.00000	-m_x,m_y,m_z	0.70000	4.23000
4	0.50000	0.00000	0.00000	m_x,m_y,-m_z	0.70000	-4.23000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM4+	1	1	primary	4

Comments:

NSD
Position structure from a determination at 7K
FM along b (parent setting Pnma)
Structure under a magnetic field of 0.5T along b (parent setting Pnma)
Called phase 1 in the paper

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep
In the original reference two irreps are indicated as active, and a lower polar MSG is assigned. But in fact the reported spin arrangement corresponds to a single irrep, and the actual MSG of the reported structure is the non-polar one indicated here.

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

HoFeO3 (#0.993)

HoFeO₃ (#0.993)