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+1/3,y+2/3,z+1/6,+1	{ m₁₀₀ \| 1/3 2/3 1/6 }
3	x-y+1/3,-y+2/3,-z+1/6,-1	{ 2'₁₀₀ \| 1/3 2/3 1/6 }
4	-x,-y,-z,-1	{ -1' \| 0 }
(1/3,2/3,2/3) + set click here to show and hide
5	x+1/3,y+2/3,z+2/3,+1	{ 1 \| 1/3 2/3 2/3 }
6	-x+y+2/3,y+1/3,z+5/6,+1	{ m₁₀₀ \| 2/3 1/3 5/6 }
7	x-y+2/3,-y+1/3,-z+5/6,-1	{ 2'₁₀₀ \| 2/3 1/3 5/6 }
8	-x+1/3,-y+2/3,-z+2/3,-1	{ -1' \| 1/3 2/3 2/3 }
(2/3,1/3,1/3) + set click here to show and hide
9	x+2/3,y+1/3,z+1/3,+1	{ 1 \| 2/3 1/3 1/3 }
10	-x+y,y,z+1/2,+1	{ m₁₀₀ \| 0 0 1/2 }
11	x-y,-y,-z+1/2,-1	{ 2'₁₀₀ \| 0 0 1/2 }
12	-x+2/3,-y+1/3,-z+1/3,-1	{ -1' \| 2/3 1/3 1/3 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x+y,y,z,+1	m₁₀₀
3	x-y,-y,-z,-1	2'₁₀₀
4	-x,-y,-z,-1	-1'

Label	Atom type	x	y	z	Multiplicity
O1_1	O	0.30570	0.00000	0.25000	6
O1_2	O	0.00000	0.30570	0.25000	12

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.34751	m_x,m_y,m_z	-1.00000	0.00000	0.00000
2	0.33333	0.66667	0.51418	m_x-m_y,-m_y,-m_z	-1.00000	0.00000	0.00000
3	0.33333	0.66667	0.81916	-m_x+m_y,m_y,m_z	1.00000	0.00000	0.00000
4	0.00000	0.00000	0.65249	-m_x,-m_y,-m_z	1.00000	0.00000	0.00000
(1/3,2/3,2/3) + set click here to show and hide
5	0.33333	0.66667	0.01418	m_x,m_y,m_z	-1.00000	0.00000	0.00000
6	0.66667	0.33333	0.18084	m_x-m_y,-m_y,-m_z	-1.00000	0.00000	0.00000
7	0.66667	0.33333	0.48582	-m_x+m_y,m_y,m_z	1.00000	0.00000	0.00000
8	0.33333	0.66667	0.31916	-m_x,-m_y,-m_z	1.00000	0.00000	0.00000
(2/3,1/3,1/3) + set click here to show and hide
9	0.66667	0.33333	0.68084	m_x,m_y,m_z	-1.00000	0.00000	0.00000
10	0.00000	0.00000	0.84751	m_x-m_y,-m_y,-m_z	-1.00000	0.00000	0.00000
11	0.00000	0.00000	0.15249	-m_x+m_y,m_y,m_z	1.00000	0.00000	0.00000
12	0.66667	0.33333	0.98582	-m_x,-m_y,-m_z	1.00000	0.00000	0.00000

Atom	x	y	z
1	0.30570	0.00000	0.25000
2	0.02763	0.66667	0.41667
(1/3,2/3,2/3) + set click here to show and hide
3	0.63903	0.66667	0.91667
4	0.36097	0.33333	0.08333
(2/3,1/3,1/3) + set click here to show and hide
5	0.97237	0.33333	0.58333
6	0.69430	0.00000	0.75000

Atom	x	y	z
1	0.00000	0.30570	0.25000
2	0.63903	0.97237	0.41667
3	0.02763	0.36097	0.91667
4	0.00000	0.69430	0.75000
(1/3,2/3,2/3) + set click here to show and hide
5	0.33333	0.97237	0.91667
6	0.97237	0.63903	0.08333
7	0.36097	0.02763	0.58333
8	0.33333	0.36097	0.41667
(2/3,1/3,1/3) + set click here to show and hide
9	0.66667	0.63903	0.58333
10	0.30570	0.30570	0.75000
11	0.69430	0.69430	0.25000
12	0.66667	0.02763	0.08333

Reference: M. Fiebig, D. Frohlich and H.J. Thiele, Physical Review B (1996) 54 R12681-R12684.
DOI: 10.1103/physrevb.54.r12681
Atomic positions from: ICSD #75577

Parent space group (paramagnetic phase): R-3c (#167)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 307.6 K

Lattice parameters of the magnetic unit cell:
4.95700 4.95700 13.59230 90.00 90.00 120.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: C2'/c (#15.87) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (1/3a+2/3b-4/3c,a,-1/3a-2/3b+1/3c;0,1/2,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2'/m (5.3.14)
    [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\|
Cr1	Cr	0.00000	0.00000	0.34751	12	m_x,m_y,m_z	-1.	0.0	0.0	1.00

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.34751	m_x,m_y,m_z	-1.00000	0.00000	0.00000
2	0.33333	0.66667	0.51418	m_x-m_y,-m_y,-m_z	-1.00000	0.00000	0.00000
3	0.33333	0.66667	0.81916	-m_x+m_y,m_y,m_z	1.00000	0.00000	0.00000
4	0.00000	0.00000	0.65249	-m_x,-m_y,-m_z	1.00000	0.00000	0.00000
(1/3,2/3,2/3) + set click here to show and hide
5	0.33333	0.66667	0.01418	m_x,m_y,m_z	-1.00000	0.00000	0.00000
6	0.66667	0.33333	0.18084	m_x-m_y,-m_y,-m_z	-1.00000	0.00000	0.00000
7	0.66667	0.33333	0.48582	-m_x+m_y,m_y,m_z	1.00000	0.00000	0.00000
8	0.33333	0.66667	0.31916	-m_x,-m_y,-m_z	1.00000	0.00000	0.00000
(2/3,1/3,1/3) + set click here to show and hide
9	0.66667	0.33333	0.68084	m_x,m_y,m_z	-1.00000	0.00000	0.00000
10	0.00000	0.00000	0.84751	m_x-m_y,-m_y,-m_z	-1.00000	0.00000	0.00000
11	0.00000	0.00000	0.15249	-m_x+m_y,m_y,m_z	1.00000	0.00000	0.00000
12	0.66667	0.33333	0.98582	-m_x,-m_y,-m_z	1.00000	0.00000	0.00000

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

Active Irreps:

label	dim. full irrep	dim. small irrep	direction	action
mGM3-	2	2	special	primary
mGM2-	1	1		secondary

Comments:

Second harmonic generation measurements
Phase stabilized under magnetic field along c.
Spin flop above 5.8 T: the spins flop from the c direction to the basal plane, keeping their relative signs.
The direction of the spins is determined from the symmetry of the tensor properties of the domains for second harmonic generation (point group 2'/m), which forces the spin direction to be along the a direction or equivalent.

Comments (symmetry):

1k magnetic structure
2-dim irrep active along special direction
weak non-collinear components are symmetry-allowed.
magnitude of Cr moment unknown. It is given an arbitrary value.
Magnetoelectric

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

Cr2O3 (#0.110)

Cr₂O₃ (#0.110)