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+1/2,y+1/2,-z+1/2,+1	{ 2₀₁₀ \| 1/2 1/2 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x+1/2,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 1/2 1/2 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,-z,+1	2₀₁₀
3	-x,-y,-z,+1	-1
4	x,-y,z,+1	m₀₁₀

Label	Atom type	x	y	z	Multiplicity
Na1_1	Na	0.00000	0.00000	0.00000	2
O1_1	O	0.20900	0.32800	0.05180	4
O2_1	O	0.61400	0.45120	0.22980	4
O3_1	O	0.33100	0.78100	0.06600	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.48370	0.07500	0.25340	m_x,m_y,m_z	-1.05000	-1.90000	0.56000
2	0.01630	0.57500	0.24660	-m_x,m_y,-m_z	1.05000	-1.90000	-0.56000
3	0.51630	0.92500	0.74660	m_x,m_y,m_z	-1.05000	-1.90000	0.56000
4	0.98370	0.42500	0.75340	-m_x,m_y,-m_z	1.05000	-1.90000	-0.56000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.50000	0.00000	m_x,m_y,m_z	1.29000	0.00000	1.00000
2	0.00000	0.00000	0.50000	-m_x,m_y,-m_z	-1.29000	0.00000	-1.00000

Atom	x	y	z
1	0.00000	0.00000	0.00000
2	0.50000	0.50000	0.50000

Atom	x	y	z
1	0.20900	0.32800	0.05180
2	0.29100	0.82800	0.44820
3	0.79100	0.67200	0.94820
4	0.70900	0.17200	0.55180

Atom	x	y	z
1	0.61400	0.45120	0.22980
2	0.88600	0.95120	0.27020
3	0.38600	0.54880	0.77020
4	0.11400	0.04880	0.72980

Atom	x	y	z
1	0.33100	0.78100	0.06600
2	0.16900	0.28100	0.43400
3	0.66900	0.21900	0.93400
4	0.83100	0.71900	0.56600

Reference: A.A. Aczel, D.E. Bugaris, J. Yeon, C. de la Cruz, H.-C. zur Loye and S.E. Nagler, Physical Review B (2013) 88.
DOI: 10.1103/physrevb.88.014413
Atomic positions from: same reference

Parent space group (paramagnetic phase): P2₁/n (#14) (non-standard)
Transformation to a standard setting: (a,b,a+c;0,0,0)
    [View matrix form]
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 14.3 K
Experiment Temperature: 4 K

Lattice parameters of the magnetic unit cell:
5.4808 5.9016 7.8728 90.0000 90.898 90.0000
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2₁/c (#14.75) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (c,b,-a-c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2/m.1 (5.1.12)
    [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\|
Nd1_1	Nd	0.48370	0.07500	0.25340	4	m_x,m_y,m_z	-1.05(4)	-1.9(3)	0.56(5)	2.25
Ru1_1	Ru	0.50000	0.50000	0.00000	2	m_x,m_y,m_z	1.29(6)	0.0	1.0(1)	1.62

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.48370	0.07500	0.25340	m_x,m_y,m_z	-1.05000	-1.90000	0.56000
2	0.01630	0.57500	0.24660	-m_x,m_y,-m_z	1.05000	-1.90000	-0.56000
3	0.51630	0.92500	0.74660	m_x,m_y,m_z	-1.05000	-1.90000	0.56000
4	0.98370	0.42500	0.75340	-m_x,m_y,-m_z	1.05000	-1.90000	-0.56000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.50000	0.00000	m_x,m_y,m_z	1.29000	0.00000	1.00000
2	0.00000	0.00000	0.50000	-m_x,m_y,-m_z	-1.29000	0.00000	-1.00000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action
mGM1+	1	1	primary

Comments:

NPD
parent space group in non-standard setting P12_1/n1

Comments (symmetry):

1k magnetic symmetry
k-maximal magnetic symmetry

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

Nd2NaRuO6 (#0.39)

Nd₂NaRuO₆ (#0.39)