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,-x+y,-z+1/2,+1	{ 2₀₁₀ \| 0 0 1/2 }
3	-x,-y,-z,-1	{ -1' \| 0 }
4	x,x-y,z+1/2,-1	{ m'₀₁₀ \| 0 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-x+y,-z,+1	2₀₁₀
3	-x,-y,-z,-1	-1'
4	x,x-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
Nb1	Nb	0.00000	0.00000	0.14260	4
O1_1	O	0.33990	0.31750	0.08340	4
O1_2	O	0.68250	0.02240	0.08340	4
O1_3	O	0.97760	0.66010	0.08340	4
O2_1	O	0.28320	0.00000	0.25000	4
O2_2	O	0.00000	0.28320	0.25000	2

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.33333	0.66667	0.01400	m_x,m_y,m_z	2.42000	1.21000
2	0.66667	0.33334	0.48600	-m_x,-m_x+m_y,-m_z	-2.42000	-1.21000
3	0.66667	0.33333	0.98600	-m_x,-m_y,-m_z	-2.42000	-1.21000
4	0.33333	0.66666	0.51400	m_x,m_x-m_y,m_z	2.42000	1.21000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.33333	0.66667	0.30650	m_x,m_y,m_z	2.42000	1.21000
2	0.66667	0.33334	0.19350	-m_x,-m_x+m_y,-m_z	-2.42000	-1.21000
3	0.66667	0.33333	0.69350	-m_x,-m_y,-m_z	-2.42000	-1.21000
4	0.33333	0.66666	0.80650	m_x,m_x-m_y,m_z	2.42000	1.21000

Atom	x	y	z
1	0.00000	0.00000	0.14260
2	0.00000	0.00000	0.35740
3	0.00000	0.00000	0.85740
4	0.00000	0.00000	0.64260

Atom	x	y	z
1	0.33990	0.31750	0.08340
2	0.66010	0.97760	0.41660
3	0.66010	0.68250	0.91660
4	0.33990	0.02240	0.58340

Atom	x	y	z
1	0.68250	0.02240	0.08340
2	0.31750	0.33990	0.41660
3	0.31750	0.97760	0.91660
4	0.68250	0.66010	0.58340

Atom	x	y	z
1	0.97760	0.66010	0.08340
2	0.02240	0.68250	0.41660
3	0.02240	0.33990	0.91660
4	0.97760	0.31750	0.58340

Atom	x	y	z
1	0.28320	0.00000	0.25000
2	0.71680	0.71680	0.25000
3	0.71680	0.00000	0.75000
4	0.28320	0.28320	0.75000

Atom	x	y	z
1	0.00000	0.28320	0.25000
2	0.00000	0.71680	0.75000

Reference: R. Jana, D. Sheptyakov, X. Ma, J.A. Alonso, M. Pi, A. Munoz, Z. Liu, L. Zhao, N. Su, S. Jin, X. Ma, K. Sun, D. Chen, S. Dong, Y. Chai, S. Li and J. Cheng, Physical Review B (2019) 100 094109.
DOI: 10.1103/physrevb.100.094109
Atomic positions from: same reference

Parent space group (paramagnetic phase): P-3c1 (#165)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 94 K
Experiment Temperature: 95 K

Lattice parameters of the magnetic unit cell:
5.21680 5.21680 14.17740 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' (#15.88) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (2a+b,b,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2/m' (5.4.15)
    [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	0.33333	0.66667	0.01400	4	m_x,m_y,m_z	2.42	1.21	0.0	2.10
Fe2	Fe	0.33333	0.66667	0.30650	4	m_x,m_y,m_z	2.42	1.21	0.0	2.10

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.33333	0.66667	0.01400	m_x,m_y,m_z	2.42000	1.21000
2	0.66667	0.33334	0.48600	-m_x,-m_x+m_y,-m_z	-2.42000	-1.21000
3	0.66667	0.33333	0.98600	-m_x,-m_y,-m_z	-2.42000	-1.21000
4	0.33333	0.66666	0.51400	m_x,m_x-m_y,m_z	2.42000	1.21000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.33333	0.66667	0.30650	m_x,m_y,m_z	2.42000	1.21000
2	0.66667	0.33334	0.19350	-m_x,-m_x+m_y,-m_z	-2.42000	-1.21000
3	0.66667	0.33333	0.69350	-m_x,-m_y,-m_z	-2.42000	-1.21000
4	0.33333	0.66666	0.80650	m_x,m_x-m_y,m_z	2.42000	1.21000

[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	4
mGM1-	1	1		secondary	2	no

Comments:

NPD
At about 77K, within the magnetic phase, a structural phase transition takes place and the crystal structure distorts into space group C2/c. However, the MSG of the magnetic structure is C2/c'. Therefore the effective space group of the crystal structure in the magnetic phase above the structural transition is already C2/c.
The same reference reports the magnetic structure at 10K (see #0.442), below the structural transition, and it has the same MSG C2/c' as this one. The structural transition would then be isosymmetrical, without symmetry break.
The reported transition temperature T_N (94K) is inconsistent with the temperature assigned to this reported magnetic structure (95K)

Comments (symmetry):

1k magnetic structure
2-dim irrep along a special direction as primary
A secondary irrep component is possible. It corresponds to the symmetry-allowed but null mz moment components at both Fe sites.

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

Fe4Nb2O9 (#0.443)

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