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,z+1/2,+1	{ 2₀₀₁ \| 0 0 1/2 }
3	-x+1/2,y+1/2,z+1/2,+1	{ m₁₀₀ \| 1/2 1/2 1/2 }
4	x+1/2,-y+1/2,z,+1	{ m₀₁₀ \| 1/2 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁
3	-x,y,z,+1	m₁₀₀
4	x,-y,z,+1	m₀₁₀

Label	Atom type	x	y	z	Multiplicity
Y1	Y	0.20670	0.23100	0.00000	4
Y2	Y	0.04060	0.23200	0.32940	4
O1	O	0.17610	0.72300	0.34870	4
O2	O	0.32620	0.73300	0.06650	4
O3	O	0.12300	0.31400	0.16500	4
O4	O	0.43100	0.78100	0.26300	4
O5	O	0.42410	0.23600	0.47000	4

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.99090	0.65600	0.11230	m_x,m_y,m_z	-1.10000
2	0.00910	0.34400	0.61230	-m_x,-m_y,m_z	1.10000
3	0.50910	0.15600	0.61230	m_x,-m_y,-m_z	1.10000
4	0.49090	0.84400	0.11230	-m_x,m_y,-m_z	-1.10000

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.26020	0.67400	0.21510	m_x,m_y,m_z	-1.10000
2	0.73980	0.32600	0.71510	-m_x,-m_y,m_z	1.10000
3	0.23980	0.17400	0.71510	m_x,-m_y,-m_z	1.10000
4	0.76020	0.82600	0.21510	-m_x,m_y,-m_z	-1.10000

Atom	x	y	z
1	0.20670	0.23100	0.00000
2	0.79330	0.76900	0.50000
3	0.29330	0.73100	0.50000
4	0.70670	0.26900	0.00000

Atom	x	y	z
1	0.04060	0.23200	0.32940
2	0.95940	0.76800	0.82940
3	0.45940	0.73200	0.82940
4	0.54060	0.26800	0.32940

Atom	x	y	z
1	0.17610	0.72300	0.34870
2	0.82390	0.27700	0.84870
3	0.32390	0.22300	0.84870
4	0.67610	0.77700	0.34870

Atom	x	y	z
1	0.32620	0.73300	0.06650
2	0.67380	0.26700	0.56650
3	0.17380	0.23300	0.56650
4	0.82620	0.76700	0.06650

Atom	x	y	z
1	0.12300	0.31400	0.16500
2	0.87700	0.68600	0.66500
3	0.37700	0.81400	0.66500
4	0.62300	0.18600	0.16500

Atom	x	y	z
1	0.43100	0.78100	0.26300
2	0.56900	0.21900	0.76300
3	0.06900	0.28100	0.76300
4	0.93100	0.71900	0.26300

Atom	x	y	z
1	0.42410	0.23600	0.47000
2	0.57590	0.76400	0.97000
3	0.07590	0.73600	0.97000
4	0.92410	0.26400	0.47000

Reference: J. L. Garcia-Munoz, J. Rodriguez-Carvajal, X. Obradors, M. Vallet-Regi, J. Gonzalez-Calbet, M. Parras, Phys. Rev. B (1991) 44 4716 - 4719
DOI: 10.1103/PhysRevB.44.4716
Atomic positions from: ICSD #79429

Parent space group (paramagnetic phase): Pna2₁ (#33)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 13 K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
10.79600 3.49400 12.45460 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pna2₁ (#33.144) (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: mm2 (7.1.20)
    [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\|
Cu1	Cu	0.99090	0.65600	0.11230	4	m_x,m_y,m_z	0.0	-1.1(1)	0.0	1.10
Cu2	Cu	0.26020	0.67400	0.21510	4	m_x,m_y,m_z	0.0	-1.1	0.0	1.10

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.99090	0.65600	0.11230	m_x,m_y,m_z	-1.10000
2	0.00910	0.34400	0.61230	-m_x,-m_y,m_z	1.10000
3	0.50910	0.15600	0.61230	m_x,-m_y,-m_z	1.10000
4	0.49090	0.84400	0.11230	-m_x,m_y,-m_z	-1.10000

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.26020	0.67400	0.21510	m_x,m_y,m_z	-1.10000
2	0.73980	0.32600	0.71510	-m_x,-m_y,m_z	1.10000
3	0.23980	0.17400	0.71510	m_x,-m_y,-m_z	1.10000
4	0.76020	0.82600	0.21510	-m_x,m_y,-m_z	-1.10000

[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	6

Comments:

NPD
positional structure from a 80K measurement

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (4 possible)
1-dim irrep active

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https://www.cryst.ehu.es

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

Y2Cu2O5 (#0.241)

Y₂Cu₂O₅ (#0.241)