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
Nd1	Nd	0.014(2)	0.5645(10)	0.749(4)	4
O1	O	0.102(2)	0.0297(19)	0.264(3)	4
O2	O	0.184(5)	0.292(6)	0.942(3)	4
O3	O	0.205(5)	0.307(6)	0.547(4)	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	0.00000	-0.32000	0.00000
2	0.50000	0.50000	0.50000	-m_x,m_y,-m_z	0.00000	-0.32000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	0.00000	1.71000	0.00000
2	0.50000	0.50000	0.00000	-m_x,m_y,-m_z	0.00000	1.71000	0.00000

Atom	x	y	z
1	0.01400	0.56450	0.74900
2	0.48600	0.06450	0.75100
3	0.98600	0.43550	0.25100
4	0.51400	0.93550	0.24900

Atom	x	y	z
1	0.10200	0.02970	0.26400
2	0.39800	0.52970	0.23600
3	0.89800	0.97030	0.73600
4	0.60200	0.47030	0.76400

Atom	x	y	z
1	0.18400	0.29200	0.94200
2	0.31600	0.79200	0.55800
3	0.81600	0.70800	0.05800
4	0.68400	0.20800	0.44200

Atom	x	y	z
1	0.20500	0.30700	0.54700
2	0.29500	0.80700	0.95300
3	0.79500	0.69300	0.45300
4	0.70500	0.19300	0.04700

Reference: T. Ferreira, S. Calder, D. S. Parker, M. H. Upton, A. S. Sefat, H.-C. zur Loye, PHYSICAL REVIEW MATERIALS (2021) 5 064408
DOI: 10.1103/PhysRevMaterials.5.064408
Atomic positions from: same reference

Parent space group (paramagnetic phase): 'P (#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: 125 K
Experiment Temperature: 40 K

Lattice parameters of the magnetic unit cell:
5.4284(3) 5.6920(3) 7.7527(4) 90.0000 90.1800 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: (a,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\|
Ir1	Ir	0.00000	0.00000	0.00000	2	m_x,m_y,m_z	0.0	-0.32(7)	0.0	0.32
Ni1	Ni	0.00000	0.00000	0.50000	2	m_x,m_y,m_z	0.0	1.71(2)	0.0	1.71

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	0.00000	-0.32000	0.00000
2	0.50000	0.50000	0.50000	-m_x,m_y,-m_z	0.00000	-0.32000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	0.00000	1.71000	0.00000
2	0.50000	0.50000	0.00000	-m_x,m_y,-m_z	0.00000	1.71000	0.00000

[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	9

Comments:

NPD
Non-standard parent setting P2_1/n
FM along b
Below 7K a different magnetic phase with propagation vector (1/2 1/2 0) is reported (see #1.679)

Comments (symmetry):

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

Bilbao Crystallographic Server
https://www.cryst.ehu.es

For comments, please mail to
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MAGNDATA: A Collection of magnetic structures with portable cif-type files

Nd2NiIrO6 (#0.867)

Nd₂NiIrO₆ (#0.867)