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	0.35770	4
O1_1	O	0.29010	0.00000	0.25000	4
O1_2	O	0.00000	0.29010	0.25000	2
O2_1	O	0.34370	0.32050	0.08570	4
O2_2	O	0.67950	0.02320	0.08570	4
O2_3	O	0.97680	0.65630	0.08570	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.33333	0.66667	0.01700	m_x,m_y,m_z	2.67700	1.31200
2	0.66667	0.33334	0.48300	-m_x,-m_x+m_y,-m_z	-2.67700	-1.36500
3	0.66667	0.33333	0.98300	-m_x,-m_y,-m_z	-2.67700	-1.31200
4	0.33333	0.66666	0.51700	m_x,m_x-m_y,m_z	2.67700	1.36500

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.33333	0.66667	0.30780	m_x,m_y,m_z	2.84200	1.95300
2	0.66667	0.33334	0.19220	-m_x,-m_x+m_y,-m_z	-2.84200	-0.88900
3	0.66667	0.33333	0.69220	-m_x,-m_y,-m_z	-2.84200	-1.95300
4	0.33333	0.66666	0.80780	m_x,m_x-m_y,m_z	2.84200	0.88900

Atom	x	y	z
1	0.00000	0.00000	0.35770
2	0.00000	0.00000	0.14230
3	0.00000	0.00000	0.64230
4	0.00000	0.00000	0.85770

Atom	x	y	z
1	0.29010	0.00000	0.25000
2	0.70990	0.70990	0.25000
3	0.70990	0.00000	0.75000
4	0.29010	0.29010	0.75000

Atom	x	y	z
1	0.00000	0.29010	0.25000
2	0.00000	0.70990	0.75000

Atom	x	y	z
1	0.34370	0.32050	0.08570
2	0.65630	0.97680	0.41430
3	0.65630	0.67950	0.91430
4	0.34370	0.02320	0.58570

Atom	x	y	z
1	0.67950	0.02320	0.08570
2	0.32050	0.34370	0.41430
3	0.32050	0.97680	0.91430
4	0.67950	0.65630	0.58570

Atom	x	y	z
1	0.97680	0.65630	0.08570
2	0.02320	0.67950	0.41430
3	0.02320	0.34370	0.91430
4	0.97680	0.32050	0.58570

Reference: G. Deng, Y. Cao, W. Ren, S. Cao, A.J. Studer, N. Gauthier, M. Kenzelmann, G. Davidson, K.C. Rule, J.S. Gardner, P. Imperia, C. Ulrich and G.J. McIntyre, Physical Review B (2018) 97 085154.
DOI: 10.1103/physrevb.97.085154
Atomic positions from: same reference

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

Transition Temperature: 28 K
Experiment Temperature: 5 K

Lattice parameters of the magnetic unit cell:
5.14710 5.14710 14.07240 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\|
Co1	Co	0.33333	0.66667	0.01700	4	m_x,m_y,m_z	2.677(1)	1.312(1)	0.0	2.32
Co2	Co	0.33333	0.66667	0.30780	4	m_x,m_y,m_z	2.842(1)	1.953(1)	0.0	2.52

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.33333	0.66667	0.01700	m_x,m_y,m_z	2.67700	1.31200
2	0.66667	0.33334	0.48300	-m_x,-m_x+m_y,-m_z	-2.67700	-1.36500
3	0.66667	0.33333	0.98300	-m_x,-m_y,-m_z	-2.67700	-1.31200
4	0.33333	0.66666	0.51700	m_x,m_x-m_y,m_z	2.67700	1.36500

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.33333	0.66667	0.30780	m_x,m_y,m_z	2.84200	1.95300
2	0.66667	0.33334	0.19220	-m_x,-m_x+m_y,-m_z	-2.84200	-0.88900
3	0.66667	0.33333	0.69220	-m_x,-m_y,-m_z	-2.84200	-1.95300
4	0.33333	0.66666	0.80780	m_x,m_x-m_y,m_z	2.84200	0.88900

[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
moment Co1: 2.32(1)
moment Co2: 2.52(1)
See entries #0.111 and #0.196 for different structures for the same phase. The second structure has the same magnetic space group as this one but it differs considerably, as the secondary symmetry-allowed irrep distortion is present with quite large amplitude.
Linear magnetolectric

Comments (symmetry):

1k magnetic structure
2-dim irrep active, special direction.
A secondary 1-dim irrep distortion (mz canting) is symmetry allowed but it is not present, in contrast with the model reported in 2016 (see #0.196).
The basis employed here and the one used in #0.196 are related by the transformation: -a,-b,c:0,0,1/2

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

Co4Nb2O9 (#0.197)

Co₄Nb₂O₉ (#0.197)