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,x,z+1/2,+1	{ 6⁺₀₀₁ \| 0 0 1/2 }
3	-y,x-y,z,+1	{ 3⁺₀₀₁ \| 0 }
4	-x,-y,z+1/2,+1	{ 2₀₀₁ \| 0 0 1/2 }
5	-x+y,-x,z,+1	{ 3^-₀₀₁ \| 0 }
6	y,-x+y,z+1/2,+1	{ 6^-₀₀₁ \| 0 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x-y,x,z,+1	6⁺₀₀₁
3	-y,x-y,z,+1	3⁺₀₀₁
4	-x,-y,z,+1	2₀₀₁
5	-x+y,-x,z,+1	3^-₀₀₁
6	y,-x+y,z,+1	6^-₀₀₁

Label	Atom type	x	y	z	Multiplicity
Ba1	Ba	0.00000	0.00000	0.25000	2
Ba2	Ba	0.33333	0.66667	0.22110	2
Ba3	Ba	0.33333	0.66667	0.72100	2
Si1	Si	0.66000	0.98750	0.43100	6
O1	O	0.76580	0.91180	0.52270	6
O2	O	0.46470	0.90290	0.49040	6
O3	O	0.76110	0.19270	0.44700	6
O4	O	0.72450	0.65450	0.75130	6

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.68100	0.67600	0.53000	m_x,m_y,m_z	2.71000	0.00000
2	0.00500	0.68100	0.03000	m_x-m_y,m_x,m_z	2.71000	2.71000
3	0.32400	0.00500	0.53000	-m_y,m_x-m_y,m_z	0.00000	2.71000
4	0.31900	0.32400	0.03000	-m_x,-m_y,m_z	-2.71000	0.00000
5	0.99500	0.31900	0.53000	-m_x+m_y,-m_x,m_z	-2.71000	-2.71000
6	0.67600	0.99500	0.03000	m_y,-m_x+m_y,m_z	0.00000	-2.71000

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

Atom	x	y	z
1	0.33333	0.66667	0.22110
2	0.66666	0.33333	0.72110

Atom	x	y	z
1	0.33333	0.66667	0.72100
2	0.66666	0.33333	0.22100

Atom	x	y	z
1	0.66000	0.98750	0.43100
2	0.67250	0.66000	0.93100
3	0.01250	0.67250	0.43100
4	0.34000	0.01250	0.93100
5	0.32750	0.34000	0.43100
6	0.98750	0.32750	0.93100

Atom	x	y	z
1	0.76580	0.91180	0.52270
2	0.85400	0.76580	0.02270
3	0.08820	0.85400	0.52270
4	0.23420	0.08820	0.02270
5	0.14600	0.23420	0.52270
6	0.91180	0.14600	0.02270

Atom	x	y	z
1	0.46470	0.90290	0.49040
2	0.56180	0.46470	0.99040
3	0.09710	0.56180	0.49040
4	0.53530	0.09710	0.99040
5	0.43820	0.53530	0.49040
6	0.90290	0.43820	0.99040

Atom	x	y	z
1	0.76110	0.19270	0.44700
2	0.56840	0.76110	0.94700
3	0.80730	0.56840	0.44700
4	0.23890	0.80730	0.94700
5	0.43160	0.23890	0.44700
6	0.19270	0.43160	0.94700

Atom	x	y	z
1	0.72450	0.65450	0.75130
2	0.07000	0.72450	0.25130
3	0.34550	0.07000	0.75130
4	0.27550	0.34550	0.25130
5	0.93000	0.27550	0.75130
6	0.65450	0.93000	0.25130

Reference: L. Ding, X. Xu, H. O. Jeschke, X. Bai, E. Feng, A. S. Alemayehu, J. Kim, F.-T. Huang, Q. Zhang, X. Ding, N. Harrison, V. Zapf, D. Khomskii, I. I. Mazin, S.-W. Cheong, H. Cao, NATURE COMMUNICATIONS (2021) 12 5339
DOI: 10.1038/s41467-021-25657-6
Atomic positions from: same reference

Parent space group (paramagnetic phase): P6₃ (#173)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 3.2 K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
9.11240 9.11240 8.64470 90.00 90.00 120.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P6₃ (#173.129) (standard setting)
    [View symmetry operations]
Transformation to a standard setting: (a,b,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 6.1 (21.1.76)
    [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	0.68100	0.67600	0.53000	6	m_x,m_y,m_z	2.71	0.0	0.0	2.71

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.68100	0.67600	0.53000	m_x,m_y,m_z	2.71000	0.00000
2	0.00500	0.68100	0.03000	m_x-m_y,m_x,m_z	2.71000	2.71000
3	0.32400	0.00500	0.53000	-m_y,m_x-m_y,m_z	0.00000	2.71000
4	0.31900	0.32400	0.03000	-m_x,-m_y,m_z	-2.71000	0.00000
5	0.99500	0.31900	0.53000	-m_x+m_y,-m_x,m_z	-2.71000	-2.71000
6	0.67600	0.99500	0.03000	m_y,-m_x+m_y,m_z	0.00000	-2.71000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM1	1	1	primary	3

Comments:

NSD
Magnetic phase reported under a magnetic fiel of 2T along c . See #1.0.49 for the structure at zero field.
Position structure from a determination at 10K.
Information in the original reference is incomplete. The model here has been constructed with some asumptions inferred from the figures in the paper. Some misinterpretation may have occurred.
The Co moment magnitude is not given. Here it is assumed to be equal to that reported at zero field.
FM along c

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep as primary

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

BaCoSiO4 (#0.724)

BaCoSiO₄ (#0.724)