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	-y+1/2,x+1/2,z+1/4,+1	{ 4⁺₀₀₁ \| 1/2 1/2 1/4 }
3	y+1/2,-x+1/2,z+3/4,+1	{ 4^-₀₀₁ \| 1/2 1/2 3/4 }
4	-x,-y,z+1/2,+1	{ 2₀₀₁ \| 0 0 1/2 }
5	x+1/2,-y+1/2,-z+3/4,-1	{ 2'₁₀₀ \| 1/2 1/2 3/4 }
6	-x+1/2,y+1/2,-z+1/4,-1	{ 2'₀₁₀ \| 1/2 1/2 1/4 }
7	y,x,-z,-1	{ 2'₁₁₀ \| 0 }
8	-y,-x,-z+1/2,-1	{ 2'_1-10 \| 0 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-y,x,z,+1	4⁺₀₀₁
3	y,-x,z,+1	4^-₀₀₁
4	-x,-y,z,+1	2₀₀₁
5	x,-y,-z,-1	2'₁₀₀
6	-x,y,-z,-1	2'₀₁₀
7	y,x,-z,-1	2'₁₁₀
8	-y,-x,-z,-1	2'_1-10

Label	Atom type	x	y	z	Multiplicity
O1	O	0.53310	0.57640	0.87360	8
Ge1	Ge	0.59963	0.65205	0.63045	8
O2	O	0.66450	0.93620	0.92490	8
O3	O	0.81670	0.64490	0.70730	8
O4	O	0.30550	0.30550	0.00000	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.87559	0.35274	0.13550	m_x,m_y,m_z	0.31000	0.09000	-1.17000
2	0.14726	0.37559	0.38550	-m_y,m_x,m_z	-0.09000	0.31000	-1.17000
3	0.85274	0.62441	0.88550	m_y,-m_x,m_z	0.09000	-0.31000	-1.17000
4	0.12441	0.64726	0.63550	-m_x,-m_y,m_z	-0.31000	-0.09000	-1.17000
5	0.37559	0.14726	0.61450	-m_x,m_y,m_z	-0.31000	0.09000	-1.17000
6	0.62441	0.85274	0.11450	m_x,-m_y,m_z	0.31000	-0.09000	-1.17000
7	0.35274	0.87559	0.86450	-m_y,-m_x,m_z	-0.09000	-0.31000	-1.17000
8	0.64726	0.12441	0.36450	m_y,m_x,m_z	0.09000	0.31000	-1.17000

Atom	x	y	z
1	0.53310	0.57640	0.87360
2	0.92360	0.03310	0.12360
3	0.07640	0.96690	0.62360
4	0.46690	0.42360	0.37360
5	0.03310	0.92360	0.87640
6	0.96690	0.07640	0.37640
7	0.57640	0.53310	0.12640
8	0.42360	0.46690	0.62640

Atom	x	y	z
1	0.59963	0.65205	0.63045
2	0.84795	0.09963	0.88045
3	0.15205	0.90037	0.38045
4	0.40037	0.34795	0.13045
5	0.09963	0.84795	0.11955
6	0.90037	0.15205	0.61955
7	0.65205	0.59963	0.36955
8	0.34795	0.40037	0.86955

Atom	x	y	z
1	0.66450	0.93620	0.92490
2	0.56380	0.16450	0.17490
3	0.43620	0.83550	0.67490
4	0.33550	0.06380	0.42490
5	0.16450	0.56380	0.82510
6	0.83550	0.43620	0.32510
7	0.93620	0.66450	0.07510
8	0.06380	0.33550	0.57510

Atom	x	y	z
1	0.81670	0.64490	0.70730
2	0.85510	0.31670	0.95730
3	0.14490	0.68330	0.45730
4	0.18330	0.35510	0.20730
5	0.31670	0.85510	0.04270
6	0.68330	0.14490	0.54270
7	0.64490	0.81670	0.29270
8	0.35510	0.18330	0.79270

Atom	x	y	z
1	0.30550	0.30550	0.00000
2	0.19450	0.80550	0.25000
3	0.80550	0.19450	0.75000
4	0.69450	0.69450	0.50000

Reference: D. M. Pajerowski, K. M. Taddei, L. D. Sanjeewa, A. T. Savici, M. B. Stone, J. W. Kolis, PHYSICAL REVIEW B (2020) 101 014420
DOI: 10.1103/PhysRevB.101.014420
Atomic positions from: https://materials.springer.com/isp/crystallographic/docs/sd_0550815

Parent space group (paramagnetic phase): P4₁2₁2 (#92)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: < K
Experiment Temperature: 0.1 K

Lattice parameters of the magnetic unit cell:
6.70000 6.70000 12.20000 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P4₁2₁'2' (#92.114) (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: 42'2' (12.4.43)
    [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\|
Yb1	Yb	0.87559	0.35274	0.13550	8	m_x,m_y,m_z	0.31	0.09	-1.17	1.21

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.87559	0.35274	0.13550	m_x,m_y,m_z	0.31000	0.09000	-1.17000
2	0.14726	0.37559	0.38550	-m_y,m_x,m_z	-0.09000	0.31000	-1.17000
3	0.85274	0.62441	0.88550	m_y,-m_x,m_z	0.09000	-0.31000	-1.17000
4	0.12441	0.64726	0.63550	-m_x,-m_y,m_z	-0.31000	-0.09000	-1.17000
5	0.37559	0.14726	0.61450	-m_x,m_y,m_z	-0.31000	0.09000	-1.17000
6	0.62441	0.85274	0.11450	m_x,-m_y,m_z	0.31000	-0.09000	-1.17000
7	0.35274	0.87559	0.86450	-m_y,-m_x,m_z	-0.09000	-0.31000	-1.17000
8	0.64726	0.12441	0.36450	m_y,m_x,m_z	0.09000	0.31000	-1.17000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM3	1	1	primary	3

Comments:

NPD
Positional structure is not provided. Here one determined at room temperature by another study and retrieved from SpringerMaterials is used.
FM along c

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep
The MSG label given in the paper for the structure is incorrect. No MSG exists with this label.

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

Yb2Ge2O7 (#0.943)

Yb₂Ge₂O₇ (#0.943)