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+1/2,+1	{ 2₁₀₀ \| 1/2 1/2 1/2 }
3	-x,-y+1/2,-z+1/2,+1	{ -1 \| 0 1/2 1/2 }
4	-x+1/2,y,z,+1	{ m₁₀₀ \| 1/2 0 0 }
5	-x,y,-z+1/2,-1	{ 2'₀₁₀ \| 0 0 1/2 }
6	-x+1/2,-y+1/2,z,-1	{ 2'₀₀₁ \| 1/2 1/2 0 }
7	x,-y+1/2,z,-1	{ m'₀₁₀ \| 0 1/2 0 }
8	x+1/2,y,-z+1/2,-1	{ m'₀₀₁ \| 1/2 0 1/2 }
(0,1/2,1/2) + set click here to show and hide
9	x,y+1/2,z+1/2,+1	{ 1 \| 0 1/2 1/2 }
10	x+1/2,-y,-z,+1	{ 2₁₀₀ \| 1/2 0 0 }
11	-x,-y,-z,+1	{ -1 \| 0 }
12	-x+1/2,y+1/2,z+1/2,+1	{ m₁₀₀ \| 1/2 1/2 1/2 }
13	-x,y+1/2,-z,-1	{ 2'₀₁₀ \| 0 1/2 0 }
14	-x+1/2,-y,z+1/2,-1	{ 2'₀₀₁ \| 1/2 0 1/2 }
15	x,-y,z+1/2,-1	{ m'₀₁₀ \| 0 0 1/2 }
16	x+1/2,y+1/2,-z,-1	{ m'₀₀₁ \| 1/2 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,-z,+1	2₁₀₀
3	-x,-y,-z,+1	-1
4	-x,y,z,+1	m₁₀₀
5	-x,y,-z,-1	2'₀₁₀
6	-x,-y,z,-1	2'₀₀₁
7	x,-y,z,-1	m'₀₁₀
8	x,y,-z,-1	m'₀₀₁

Label	Atom type	x	y	z	Multiplicity
Ge1	Ge	0.75000	0.25000	0.08333	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.25000	0.75000	m_x,0,m_z	2.07000	0.00000	0.73000
2	0.50000	0.25000	0.75000	m_x,0,-m_z	2.07000	0.00000	-0.73000
(0,1/2,1/2) + set click here to show and hide
3	0.00000	0.75000	0.25000	m_x,0,m_z	2.07000	0.00000	0.73000
4	0.50000	0.75000	0.25000	m_x,0,-m_z	2.07000	0.00000	-0.73000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.25000	0.08333	m_x,0,0	0.76000	0.00000	0.00000
2	0.75000	0.25000	0.41667	m_x,0,0	0.76000	0.00000	0.00000
(0,1/2,1/2) + set click here to show and hide
3	0.25000	0.75000	0.58333	m_x,0,0	0.76000	0.00000	0.00000
4	0.75000	0.75000	0.91667	m_x,0,0	0.76000	0.00000	0.00000

Atom	x	y	z
1	0.75000	0.25000	0.08333
2	0.25000	0.25000	0.41667
(0,1/2,1/2) + set click here to show and hide
3	0.75000	0.75000	0.58333
4	0.25000	0.75000	0.91667

Reference: X. Miao, Y. Gong, L. Caron, Y. You, G. Xu, D. Sheptyakov, P. Manuel, F. Qian, Y. Zhang, F. Xu, N. van Dijk and E. Bruck, Physical Review Materials (2020) 4 104407.
DOI: 10.1103/physrevmaterials.4.104407
Atomic positions from: same reference

Parent space group (paramagnetic phase): P6₃/mmc (#194)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 75 K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
5.2579(1) 4.0697(1) 7.0529(2) 90.00 90.00 90.00
Transformation from parent structure: (-c,-a,a+2b;1/2,1/2,0)
    [View matrix form]

BNS Magnetic Space Group: Cm'c'm (#63.462) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (b,c,a;0,1/4,1/4)
    [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\|
Mn1	Mn	0.00000	0.25000	0.75000	4	m_x,0,m_z	2.07(2)	0.0	0.73(3)	2.19
Co1	Co	0.25000	0.25000	0.08333	4	m_x,0,0	0.76(4)	0.0	0.0	0.76

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.25000	0.75000	m_x,0,m_z	2.07000	0.00000	0.73000
2	0.50000	0.25000	0.75000	m_x,0,-m_z	2.07000	0.00000	-0.73000
(0,1/2,1/2) + set click here to show and hide
3	0.00000	0.75000	0.25000	m_x,0,m_z	2.07000	0.00000	0.73000
4	0.50000	0.75000	0.25000	m_x,0,-m_z	2.07000	0.00000	-0.73000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.25000	0.08333	m_x,0,0	0.76000	0.00000	0.00000
2	0.75000	0.25000	0.41667	m_x,0,0	0.76000	0.00000	0.00000
(0,1/2,1/2) + set click here to show and hide
3	0.25000	0.75000	0.58333	m_x,0,0	0.76000	0.00000	0.00000
4	0.75000	0.75000	0.91667	m_x,0,0	0.76000	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	number of modes
mGM2+	1	1		primary	2
mGM5+	2	2	special	primary	1

Comments:

NPD
Two magnetic transitions are detected. One at 260K where the moments are aligned along c (parent hexagonal setting) with only irrep mGM2+ active, and a second one at 75K, where the Mn moment adquires an additional component on the hexagonal basal plane.
As the MSG was incorrectly identified as Pnm'a', the structure is described using a standard unit cell for the subgroup of P63/mmc of type Pnma.
FM along a in the setting used.

Comments (symmetry):

1k magnetic structure
Two irreps of the hexagonal parent space group are involved as primary, corresponding to the two observed consecutive magnetic transitions.
The second primary irreps is 2-dimensional and is restricted to a special direction.
As the propagation vector of the magnetic arrangement is (0,0,0) and the positional structure is not reported to deviate from the ideal hexagonal positions, the correct MSG of the structure is Cm'c'm (Amc'm' in the setting used).
The unit cell is said in the reference to be constrained by the relation c=sqr(3)*b, but this is inconsistent with the c and b values that are reported. This deviation from hexagonality does not break the C-centered MSG of the structure.
The MSG forces the Co mz to be zero (the second active irrep mGM5+ is only relevant for the Mn sites)

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

MnCoGeB0.05 (#0.446)

MnCoGeB_0.05 (#0.446)