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	0.14215	4
O1_1	O	0.28760	0.00000	0.25000	4
O1_2	O	0.00000	0.28760	0.25000	2
O2_1	O	0.02350	0.68210	0.08470	4
O2_2	O	0.31790	0.34140	0.08470	4
O2_3	O	0.65860	0.97650	0.08470	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33333	0.66667	0.19304	m_x,m_y,m_z	3.70000	1.85000	1.42000
2	0.66667	0.33334	0.30696	-m_x,-m_x+m_y,-m_z	-3.70000	-1.85000	-1.42000
3	0.66667	0.33333	0.80696	-m_x,-m_y,-m_z	-3.70000	-1.85000	-1.42000
4	0.33333	0.66666	0.69304	m_x,m_x-m_y,m_z	3.70000	1.85000	1.42000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33333	0.66667	0.98623	m_x,m_y,m_z	2.78000	1.39000	0.97000
2	0.66667	0.33334	0.51377	-m_x,-m_x+m_y,-m_z	-2.78000	-1.39000	-0.97000
3	0.66667	0.33333	0.01377	-m_x,-m_y,-m_z	-2.78000	-1.39000	-0.97000
4	0.33333	0.66666	0.48623	m_x,m_x-m_y,m_z	2.78000	1.39000	0.97000

Atom	x	y	z
1	0.00000	0.00000	0.14215
2	0.00000	0.00000	0.35785
3	0.00000	0.00000	0.85785
4	0.00000	0.00000	0.64215

Atom	x	y	z
1	0.28760	0.00000	0.25000
2	0.71240	0.71240	0.25000
3	0.71240	0.00000	0.75000
4	0.28760	0.28760	0.75000

Atom	x	y	z
1	0.00000	0.28760	0.25000
2	0.00000	0.71240	0.75000

Atom	x	y	z
1	0.02350	0.68210	0.08470
2	0.97650	0.65860	0.41530
3	0.97650	0.31790	0.91530
4	0.02350	0.34140	0.58470

Atom	x	y	z
1	0.31790	0.34140	0.08470
2	0.68210	0.02350	0.41530
3	0.68210	0.65860	0.91530
4	0.31790	0.97650	0.58470

Atom	x	y	z
1	0.65860	0.97650	0.08470
2	0.34140	0.31790	0.41530
3	0.34140	0.02350	0.91530
4	0.65860	0.68210	0.58470

Reference: N.D. Khanh, N. Abe, H. Sagayama, A. Nakao, T. Hanashima, R. Kiyanagi, Y. Tokunaga and T. Arima, Physical Review B (2016) 93 075117.
DOI: 10.1103/physrevb.93.075117
Atomic positions from: ICSD #172186

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

Transition Temperature: 27.2 K
Experiment Temperature: 10 K

Lattice parameters of the magnetic unit cell:
5.17360 5.17360 14.14570 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	0.19304	4	m_x,m_y,m_z	3.7	1.85	1.42	3.50
Co2	Co	0.33333	0.66667	0.98623	4	m_x,m_y,m_z	2.78	1.39	0.97	2.60

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33333	0.66667	0.19304	m_x,m_y,m_z	3.70000	1.85000	1.42000
2	0.66667	0.33334	0.30696	-m_x,-m_x+m_y,-m_z	-3.70000	-1.85000	-1.42000
3	0.66667	0.33333	0.80696	-m_x,-m_y,-m_z	-3.70000	-1.85000	-1.42000
4	0.33333	0.66666	0.69304	m_x,m_x-m_y,m_z	3.70000	1.85000	1.42000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33333	0.66667	0.98623	m_x,m_y,m_z	2.78000	1.39000	0.97000
2	0.66667	0.33334	0.51377	-m_x,-m_x+m_y,-m_z	-2.78000	-1.39000	-0.97000
3	0.66667	0.33333	0.01377	-m_x,-m_y,-m_z	-2.78000	-1.39000	-0.97000
4	0.33333	0.66666	0.48623	m_x,m_x-m_y,m_z	2.78000	1.39000	0.97000

[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	yes

Comments:

NSD
moment Co1: 3.5, angle with basal plane 24 degrees
moment Co2: 2.6, angle with basal plane 22 degrees
moment components are given here with non-significant digits to be consistent with the reported moduli and angles
A completely different model for this phase has been reported (see entry #0.111)
linear magnetolectric

Comments (symmetry):

1k magnetic structure
2-dim irrep active, special direction.
A secondary 1-dim irrep allowed and present in the reported structure.
The canting along z is a secondary effect corresponding to the seondary irrep.

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

Co4Nb2O9 (#0.196)

Co₄Nb₂O₉ (#0.196)