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,x-y,z,+1	{ 3⁺₀₀₁ \| 0 }
3	-x+y,-x,z,+1	{ 3^-₀₀₁ \| 0 }
4	-x+y,y,z,-1	{ m'₁₀₀ \| 0 }
5	-y,-x,z,-1	{ m'₁₁₀ \| 0 }
6	x,x-y,z,-1	{ m'₀₁₀ \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-y,x-y,z,+1	3⁺₀₀₁
3	-x+y,-x,z,+1	3^-₀₀₁
4	-x+y,y,z,-1	m'₁₀₀
5	-y,-x,z,-1	m'₁₁₀
6	x,x-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
C1_1	C	0.51305	0.48695	0.21850	3
C1_2	C	0.17972	0.82028	0.55183	3
C1_3	C	0.84638	0.15362	0.88517	3
O1_1	O	0.46548	0.53452	0.98710	3
O1_2	O	0.13215	0.86785	0.32043	3
O1_3	O	0.79881	0.20119	0.65377	3
O2_1	O	0.58347	0.41653	0.16650	3
O2_2	O	0.25014	0.74986	0.49983	3
O2_3	O	0.91680	0.08320	0.83317	3
D1_1	D	0.49466	0.50534	0.48550	3
D1_2	D	0.16133	0.83867	0.81883	3
D1_3	D	0.82799	0.17201	0.15217	3

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.33333	0,0,m_z	0.00000	0.00000	3.40000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.66667	0.33333	0.66666	0,0,m_z	0.00000	0.00000	3.40000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33333	0.66667	0.00000	0,0,m_z	0.00000	0.00000	-6.80000

Atom	x	y	z
1	0.51305	0.48695	0.21850
2	0.51305	0.02610	0.21850
3	0.97390	0.48695	0.21850

Atom	x	y	z
1	0.17972	0.82028	0.55183
2	0.17972	0.35944	0.55183
3	0.64056	0.82028	0.55183

Atom	x	y	z
1	0.84638	0.15362	0.88517
2	0.84638	0.69276	0.88517
3	0.30724	0.15362	0.88517

Atom	x	y	z
1	0.46548	0.53452	0.98710
2	0.46548	0.93096	0.98710
3	0.06904	0.53452	0.98710

Atom	x	y	z
1	0.13215	0.86785	0.32043
2	0.13215	0.26430	0.32043
3	0.73570	0.86785	0.32043

Atom	x	y	z
1	0.79881	0.20119	0.65377
2	0.79881	0.59762	0.65377
3	0.40238	0.20119	0.65377

Atom	x	y	z
1	0.58347	0.41653	0.16650
2	0.58347	0.16694	0.16650
3	0.83306	0.41653	0.16650

Atom	x	y	z
1	0.25014	0.74986	0.49983
2	0.25014	0.50028	0.49983
3	0.49972	0.74986	0.49983

Atom	x	y	z
1	0.91680	0.08320	0.83317
2	0.91680	0.83360	0.83317
3	0.16640	0.08320	0.83317

Atom	x	y	z
1	0.49466	0.50534	0.48550
2	0.49466	0.98932	0.48550
3	0.01068	0.50534	0.48550

Atom	x	y	z
1	0.16133	0.83867	0.81883
2	0.16133	0.32266	0.81883
3	0.67734	0.83867	0.81883

Atom	x	y	z
1	0.82799	0.17201	0.15217
2	0.82799	0.65598	0.15217
3	0.34402	0.17201	0.15217

Reference: P.J. Saines, J.A.M. Paddison, P.M.M. Thygesen and M.G. Tucker, Materials Horizons (2015) 2 528-535.
DOI: 10.1039/c5mh00113g
Atomic positions from: same reference

Parent space group (paramagnetic phase): R3m (#160)
Propagation vector: k1 (0, 0, 1)

Transition Temperature: 1.7 K
Experiment Temperature: 1.4 K

Lattice parameters of the magnetic unit cell:
10.41860 10.41860 3.96820 90.00 90.00 120.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P3m'1 (#156.51) (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: 3m' (19.3.70)
    [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_z	\|M\|
Tb1_1	Tb	0.00000	0.00000	0.33333	1	0,0,m_z	3.4	3.40
Tb1_2	Tb	0.66667	0.33333	0.66666	1	0,0,m_z	3.4	3.40
Tb1_3	Tb	0.33333	0.66667	0.00000	1	0,0,m_z	-6.8	6.80

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.33333	0,0,m_z	0.00000	0.00000	3.40000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.66667	0.33333	0.66666	0,0,m_z	0.00000	0.00000	3.40000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33333	0.66667	0.00000	0,0,m_z	0.00000	0.00000	-6.80000

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

Active Irreps:

label	dim. full irrep	dim. small irrep	direction	action	number of modes	presence
mLD2LE2	2	1	general	primary	2
mGM2	1	1		seocndary	1	no

Comments:

NPD
Position structure from a determination at 3K

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
An alternative phase, within the same MSG, is reported to fit equally well the data, with two sites having opposite moments and the third one with null moment. This is related with the fact that the data are unsensitive to the global phase of the spin wave with k=(0,0,1). Probably any model where the moments along c at the three sites follow a three-fold sinusoidal modulation with arbitrary initial phase could equally fit the data.
A k=0 FM mode corresponding to the secondary irrep mGM2 is symmetry allowed, but not present in the model.

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

Tb(DCO2)3 (#1.0.28)

Tb(DCO₂)₃ (#1.0.28)