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	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.33333	0.00000	0.00000	1.	6	m_x,m_y,m_z	3.532	2.22	0.796	3.19

Label	Atom type	x	y	z	Occupancy	Multiplicity
Yb1	Yb	0.00000	0.00000	0.26847	0.42	2
Sc1	Sc	0.00000	0.00000	0.26847	0.58	2
Yb2_1	Yb	0.33333	0.66667	0.23632	0.42	2
Yb2_2	Yb	0.33333	0.66667	0.73632	0.42	2
Sc2_1	Sc	0.33333	0.66667	0.23632	0.58	2
Sc2_2	Sc	0.33333	0.66667	0.73632	0.58	2
O1	O	0.33061	0.00000	0.17040	1.	6
O2	O	0.63231	0.00000	0.33802	1.	6
O3	O	0.00000	0.00000	0.47629	1.	2
O4_1	O	0.33333	0.66667	0.01236	1.	2
O4_2	O	0.33333	0.66667	0.51236	1.	2

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33333	0.00000	0.00000	m_x,m_y,m_z	3.53200	2.22000	0.79600
2	0.33333	0.33333	0.50000	m_x-m_y,m_x,m_z	1.31200	3.53200	0.79600
3	0.00000	0.33333	0.00000	-m_y,m_x-m_y,m_z	-2.22000	1.31200	0.79600
4	0.66667	0.00000	0.50000	-m_x,-m_y,m_z	-3.53200	-2.22000	0.79600
5	0.66667	0.66667	0.00000	-m_x+m_y,-m_x,m_z	-1.31200	-3.53200	0.79600
6	0.00000	0.66667	0.50000	m_y,-m_x+m_y,m_z	2.22000	-1.31200	0.79600

Atom	x	y	z
1	0.00000	0.00000	0.26847
2	0.00000	0.00000	0.76847

Atom	x	y	z
1	0.00000	0.00000	0.26847
2	0.00000	0.00000	0.76847

Atom	x	y	z
1	0.33333	0.66667	0.23632
2	0.66666	0.33333	0.73632

Atom	x	y	z
1	0.33333	0.66667	0.73632
2	0.66666	0.33333	0.23632

Atom	x	y	z
1	0.33333	0.66667	0.23632
2	0.66666	0.33333	0.73632

Atom	x	y	z
1	0.33333	0.66667	0.73632
2	0.66666	0.33333	0.23632

Atom	x	y	z
1	0.33061	0.00000	0.17040
2	0.33061	0.33061	0.67040
3	0.00000	0.33061	0.17040
4	0.66939	0.00000	0.67040
5	0.66939	0.66939	0.17040
6	0.00000	0.66939	0.67040

Atom	x	y	z
1	0.63231	0.00000	0.33802
2	0.63231	0.63231	0.83802
3	0.00000	0.63231	0.33802
4	0.36769	0.00000	0.83802
5	0.36769	0.36769	0.33802
6	0.00000	0.36769	0.83802

Atom	x	y	z
1	0.00000	0.00000	0.47629
2	0.00000	0.00000	0.97629

Atom	x	y	z
1	0.33333	0.66667	0.01236
2	0.66666	0.33333	0.51236

Atom	x	y	z
1	0.33333	0.66667	0.51236
2	0.66666	0.33333	0.01236

Reference: Y. S. Tang, S. M. Wang, L. Lin, V. O. Garlea, T. Zou, S. H. Zheng, H.-M. Zhang, J. T. Zhou, Z. L. Luo, Z. B. Yan, S. Dong, T. Charlton, J.-M. Liu, PHYSICAL REVIEW B (2021) 103 174102
DOI: 10.1103/PhysRevB.103.174102
Atomic positions from: same reference

Parent space group (paramagnetic phase): P6₃cm (#185)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 40 K
Experiment Temperature: 25 K

Lattice parameters of the magnetic unit cell:
5.86050 5.86050 11.70610 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\|
Fe1	Fe	0.33333	0.00000	0.00000	6	m_x,m_y,m_z	3.532	2.22	0.796	3.19

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33333	0.00000	0.00000	m_x,m_y,m_z	3.53200	2.22000	0.79600
2	0.33333	0.33333	0.50000	m_x-m_y,m_x,m_z	1.31200	3.53200	0.79600
3	0.00000	0.33333	0.00000	-m_y,m_x-m_y,m_z	-2.22000	1.31200	0.79600
4	0.66667	0.00000	0.50000	-m_x,-m_y,m_z	-3.53200	-2.22000	0.79600
5	0.66667	0.66667	0.00000	-m_x+m_y,-m_x,m_z	-1.31200	-3.53200	0.79600
6	0.00000	0.66667	0.50000	m_y,-m_x+m_y,m_z	2.22000	-1.31200	0.79600

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM2	1	1	primary	2
mGM1	1	1	primary	1

Comments:

NPD
Positional structure from a determination at 300K
Between 165K and 40K magnetic phase with MSG P6_3m'c' (only mGM2)
Yb also orders below 15K within the same MSG

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
Two 1-dim irreps as primary

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https://www.cryst.ehu.es

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

Yb0.42Sc0.58FeO3 (#0.720)

Yb_0.42Sc_0.58FeO₃ (#0.720)