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	{ m₀₀₁ \| 0 }
4	-x+1/2,y+1/2,z,+1	{ m₁₀₀ \| 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	m₀₀₁
4	-x,y,z,+1	m₁₀₀

Label	Atom type	x	y	z	Multiplicity
Sb1_1	Sb	0.17720	0.16480	0.00000	2
Sb1_2	Sb	0.82280	0.83520	0.00000	2
Sb1_3	Sb	0.83520	0.17720	0.50000	2
Sb1_4	Sb	0.16480	0.82280	0.50000	2
O1_1	O	0.67940	0.17940	0.25000	4
O1_2	O	0.32060	0.82060	0.25000	4
O2_1	O	0.09990	0.64190	0.00000	2
O2_2	O	0.90010	0.35810	0.00000	2
O2_3	O	0.35810	0.09990	0.50000	2
O2_4	O	0.64190	0.90010	0.50000	2

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.25000	m_x,m_y,m_z	3.50000	0.90000	0.70000
2	0.50000	0.00000	0.75000	-m_x,m_y,-m_z	-3.50000	0.90000	-0.70000
3	0.00000	0.50000	0.75000	-m_x,-m_y,m_z	-3.50000	-0.90000	0.70000
4	0.50000	0.00000	0.25000	m_x,-m_y,-m_z	3.50000	-0.90000	-0.70000

Atom	x	y	z
1	0.17720	0.16480	0.00000
2	0.32280	0.66480	0.00000

Atom	x	y	z
1	0.82280	0.83520	0.00000
2	0.67720	0.33520	0.00000

Atom	x	y	z
1	0.83520	0.17720	0.50000
2	0.66480	0.67720	0.50000

Atom	x	y	z
1	0.16480	0.82280	0.50000
2	0.33520	0.32280	0.50000

Atom	x	y	z
1	0.67940	0.17940	0.25000
2	0.82060	0.67940	0.75000
3	0.67940	0.17940	0.75000
4	0.82060	0.67940	0.25000

Atom	x	y	z
1	0.32060	0.82060	0.25000
2	0.17940	0.32060	0.75000
3	0.32060	0.82060	0.75000
4	0.17940	0.32060	0.25000

Atom	x	y	z
1	0.09990	0.64190	0.00000
2	0.40010	0.14190	0.00000

Atom	x	y	z
1	0.90010	0.35810	0.00000
2	0.59990	0.85810	0.00000

Atom	x	y	z
1	0.35810	0.09990	0.50000
2	0.14190	0.59990	0.50000

Atom	x	y	z
1	0.64190	0.90010	0.50000
2	0.85810	0.40010	0.50000

Reference: J.A. Gonzalo, D.E. Cox and G. Shirane, Physical Review (1966) 147 415-418.
DOI: 10.1103/physrev.147.415
Atomic positions from: ICSD #182798

Parent space group (paramagnetic phase): P4₂/mbc (#135)
Propagation vector: k1 (0, 0, 0)
Experiment Temperature: 4.2 K

Lattice parameters of the magnetic unit cell:
8.61750 8.61750 5.92070 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pmc2₁ (#26.66) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (-c,-a,b;1/4,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: mm2.1 (7.1.20)
    [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\|
Fe1	Fe	0.00000	0.50000	0.25000	4	m_x,m_y,m_z	3.5(2)	0.9(2)	0.7(2)	3.68

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.25000	m_x,m_y,m_z	3.50000	0.90000	0.70000
2	0.50000	0.00000	0.75000	-m_x,m_y,-m_z	-3.50000	0.90000	-0.70000
3	0.00000	0.50000	0.75000	-m_x,-m_y,m_z	-3.50000	-0.90000	0.70000
4	0.50000	0.00000	0.25000	m_x,-m_y,-m_z	3.50000	-0.90000	-0.70000

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

Active Irreps:

label	dim. full irrep	dim. small irrep	direction	action
mGM2+	1	1		primary
mGM5-	2	2	special	primary

Comments:

NPD
room temperature positional structure

Comments (symmetry):

1k magnetic structure
2 primary irreps active
The higher centrosymmetric symmetry Pb'am (55.355) is only broken by the small component along c. This c component corresponds to a different irrep.
If the magnetic structure is correct, this phase could be a type II multiferroic, with magnetically induced ferroelectric polarization along the b direction (equivalently the a direction in twin-related domain).
Linear magnetoelectricity has been observed, but spontaneous electric polarization is reported negligible (Japn J. Appl. Phys 53, 05FB02 (2014)). This would be consistent with the higher MSG Pb'am (a single irrep) that also allows linear magnetoelectricity, but is non-polar.

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

FeSb2O4 (#0.97)

FeSb₂O₄ (#0.97)