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	{ 2₁₀₀ \| 1/3 2/3 1/6 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	-x+y+1/3,y+2/3,z+1/6,+1	{ m₁₀₀ \| 1/3 2/3 1/6 }
(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	{ 2₁₀₀ \| 2/3 1/3 5/6 }
7	-x+1/3,-y+2/3,-z+2/3,+1	{ -1 \| 1/3 2/3 2/3 }
8	-x+y+2/3,y+1/3,z+5/6,+1	{ m₁₀₀ \| 2/3 1/3 5/6 }
(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	{ 2₁₀₀ \| 0 0 1/2 }
11	-x+2/3,-y+1/3,-z+1/3,+1	{ -1 \| 2/3 1/3 1/3 }
12	-x+y,y,z+1/2,+1	{ m₁₀₀ \| 0 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x-y,-y,-z,+1	2₁₀₀
3	-x,-y,-z,+1	-1
4	-x+y,y,z,+1	m₁₀₀

Label	Atom type	x	y	z	Multiplicity
C1	C	0.00000	0.00000	0.25000	6
O1_1	O	0.26975	0.00000	0.25000	6
O1_2	O	0.00000	0.26975	0.25000	12

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	1.00000	2.00000	0.00000
2	0.33333	0.66667	0.16667	m_x-m_y,-m_y,-m_z	-1.00000	-2.00000	0.00000
(1/3,2/3,2/3) + set click here to show and hide
3	0.33333	0.66667	0.66667	m_x,m_y,m_z	1.00000	2.00000	0.00000
4	0.66667	0.33333	0.83333	m_x-m_y,-m_y,-m_z	-1.00000	-2.00000	0.00000
(2/3,1/3,1/3) + set click here to show and hide
5	0.66667	0.33333	0.33333	m_x,m_y,m_z	1.00000	2.00000	0.00000
6	0.00000	0.00000	0.50000	m_x-m_y,-m_y,-m_z	-1.00000	-2.00000	0.00000

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

Atom	x	y	z
1	0.26975	0.00000	0.25000
2	0.73025	0.00000	0.75000
(1/3,2/3,2/3) + set click here to show and hide
3	0.60308	0.66667	0.91667
4	0.06358	0.66667	0.41667
(2/3,1/3,1/3) + set click here to show and hide
5	0.93642	0.33333	0.58333
6	0.39692	0.33333	0.08333

Atom	x	y	z
1	0.00000	0.26975	0.25000
2	0.06358	0.39692	0.91667
3	0.00000	0.73025	0.75000
4	0.60308	0.93642	0.41667
(1/3,2/3,2/3) + set click here to show and hide
5	0.33333	0.93642	0.91667
6	0.39692	0.06358	0.58333
7	0.33333	0.39692	0.41667
8	0.93642	0.60308	0.08333
(2/3,1/3,1/3) + set click here to show and hide
9	0.66667	0.60308	0.58333
10	0.73025	0.73025	0.25000
11	0.66667	0.06358	0.08333
12	0.26975	0.26975	0.75000

Reference: P.J. Brown and J.B. Forsyth, Proceedings of the Physical Society (1967) 92 125-135.
DOI: 10.1088/0370-1328/92/1/319
Atomic positions from: same reference

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

Transition Temperature: 32 K
Experiment Temperature: 4.2 K

Lattice parameters of the magnetic unit cell:
4.77200 4.77200 15.63700 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 (#15.85) (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.1 (5.1.12)
    [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\|
Mn1	Mn	0.00000	0.00000	0.00000	6	m_x,m_y,m_z	1.	2.	0.0	1.73

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	1.00000	2.00000	0.00000
2	0.33333	0.66667	0.16667	m_x-m_y,-m_y,-m_z	-1.00000	-2.00000	0.00000
(1/3,2/3,2/3) + set click here to show and hide
3	0.33333	0.66667	0.66667	m_x,m_y,m_z	1.00000	2.00000	0.00000
4	0.66667	0.33333	0.83333	m_x-m_y,-m_y,-m_z	-1.00000	-2.00000	0.00000
(2/3,1/3,1/3) + set click here to show and hide
5	0.66667	0.33333	0.33333	m_x,m_y,m_z	1.00000	2.00000	0.00000
6	0.00000	0.00000	0.50000	m_x-m_y,-m_y,-m_z	-1.00000	-2.00000	0.00000

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

Active Irreps:

label	dim. full irrep	dim. small irrep	direction	action	number of modes	presence
mGM3+	2	2	special	primary	2
mGM1+	1	1		secondary	1	no

Comments:

NSD
Magnitude of Mn moment unknown and has been given an arbitrary scale.
weak FM
direction of Fe moment on the ab plane is unknown. It is taken here along the (1,2,0) direction, corresponding to a maximal symmetry. The FM component is then constrained to the perpendicular a direction.
similar to NiCO3 (entry 0.113) and CoCO3 (entry 0.114)

Comments (symmetry):

1k magnetic structure
2-dim irrep active along a special direction
FM is symmetry-allowed and is observed.
Symmetry allows a FM perpendicular to the direction of the AFM componenton the basal ab plane. It has the same irrep properties as the AFM arrangement, and it is coupled bilinearly with it, resulting in the observed weak FM.
Symmetry also allows an AFM component along c, corresponding to a different irrep coupled at a higher order with the mGM3+ configuration.
If the direction of the AFM mGM3 configuration is along a or equivalent the MSG is then C2'/c', with a secondary FM component corresponding to a secondary irrep also allowed along c (see entry # 0.112 for FeBO3).
By means of a magnetic field on the ab easy plane, which couples with the weak FM component, the orientation of the AFM arrangement can be controlled, changing the MSG from C2/c to C2'/c' (through C-1 for a general orientation).

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

MnCO3 (#0.115)

MnCO₃ (#0.115)