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,z+1/2,+1	{ 2₀₀₁ \| 1/2 0 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x+1/2,y,-z+1/2,+1	{ m₀₀₁ \| 1/2 0 1/2 }
5	x+1/2,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 1/2 1/2 1/2 }
6	-x,y+1/2,-z,-1	{ 2'₀₁₀ \| 0 1/2 0 }
7	-x+1/2,y+1/2,z+1/2,-1	{ m'₁₀₀ \| 1/2 1/2 1/2 }
8	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	2₀₀₁
3	-x,-y,-z,+1	-1
4	x,y,-z,+1	m₀₀₁
5	x,-y,-z,-1	2'₁₀₀
6	-x,y,-z,-1	2'₀₁₀
7	-x,y,z,-1	m'₁₀₀
8	x,-y,z,-1	m'₀₁₀

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	M_x
1	0.06930	0.25000	0.97900	m_x,0,m_z	1.70000
2	0.43070	0.75000	0.47900	-m_x,0,m_z	-1.70000
3	0.93070	0.75000	0.02100	m_x,0,m_z	1.70000
4	0.56930	0.25000	0.52100	-m_x,0,m_z	-1.70000

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	-3.30000	-1.80000
2	0.50000	0.00000	0.00000	-m_x,-m_y,m_z	3.30000	-1.80000
3	0.50000	0.50000	0.00000	-m_x,m_y,m_z	-3.30000	-1.80000
4	0.00000	0.50000	0.50000	m_x,-m_y,m_z	3.30000	-1.80000

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

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

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: 40 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'm'a (#62.446) (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	m_x,0,m_z	1.7(8)	0.0	0.0	1.70
Fe1	Fe	0.00000	0.00000	0.50000	4	m_x,m_y,m_z	0.0	-3.3(4)	-1.8(7)	3.76

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.06930	0.25000	0.97900	m_x,0,m_z	1.70000
2	0.43070	0.75000	0.47900	-m_x,0,m_z	-1.70000
3	0.93070	0.75000	0.02100	m_x,0,m_z	1.70000
4	0.56930	0.25000	0.52100	-m_x,0,m_z	-1.70000

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	-3.30000	-1.80000
2	0.50000	0.00000	0.00000	-m_x,-m_y,m_z	3.30000	-1.80000
3	0.50000	0.50000	0.00000	-m_x,m_y,m_z	-3.30000	-1.80000
4	0.00000	0.50000	0.50000	m_x,-m_y,m_z	3.30000	-1.80000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM2+	1	1	primary	4

Comments:

NSD
Position structure from a determination at 7K
FM along c (parent setting Pnma)
Structure under a magnetic field of 5T along b (parent setting Pnma)
Phase 2 in the paper
Other structures under magnetic field are reported. As for some of them the figures in the paper and the description in tables and text are inconsistent, no additional structures from this reference have been included in this database.

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 MSG is assigned. But in fact the reported spin arrangement can only correspond to one of the mentioned irreps, and the actual MSG of the reported structure is the one indicated here.

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

HoFeO3 (#0.994)

HoFeO₃ (#0.994)