MAGNDATA - Collection of Magnetic Structures

MAGNDATA

Collection of Magnetic Structures

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

working...

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,-z+1/2,-1	{ 2'_1-10 \| 0 0 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	y,x,z+1/2,-1	{ m'_1-10 \| 0 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-y,-x,-z,-1	2'_1-10
3	-x,-y,-z,+1	-1
4	y,x,z,-1	m'_1-10

Label	Atom type	x	y	z	Multiplicity
Ru1	Ru	0	0	0	2
Ru2_1	Ru	0	-0.5	0	2
Ru2_2	Ru	0	0.5	0.5	2
Ru3	Ru	0.5	0.5	0	2
Al1	Al	-0.1194	-0.5597	0.25	4
Al2	Al	0.5597	0.4403	0.25	2
Al3	Al	0	0	0.25	2
Al4_1	Al	-0.1631	-0.3262	0.072	4
Al4_2	Al	0.1631	0.3262	0.572	4
Al5	Al	-0.1631	0.1631	0.072	4
Al6	Al	-0.333333	-0.666667	0.015	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.18850	0.81150	0.25000	m_x,m_x,m_z	0.00000	0.00000	3.20000
2	0.81150	0.18850	0.75000	m_x,m_x,m_z	0.00000	0.00000	3.20000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.18850	0.37700	0.25000	m_x,m_y,m_z	0.50000	0.50000	1.30000
2	0.62300	0.81150	0.25000	m_y,m_x,m_z	0.50000	0.50000	1.30000
3	0.81150	0.62300	0.75000	m_x,m_y,m_z	0.50000	0.50000	1.30000
4	0.37700	0.18850	0.75000	m_y,m_x,m_z	0.50000	0.50000	1.30000

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

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

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

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

Atom	x	y	z
1	0.88060	0.44030	0.25000
2	0.55970	0.11940	0.25000
3	0.11940	0.55970	0.75000
4	0.44030	0.88060	0.75000

Atom	x	y	z
1	0.55970	0.44030	0.25000
2	0.44030	0.55970	0.75000

Atom	x	y	z
1	0.00000	0.00000	0.25000
2	0.00000	0.00000	0.75000

Atom	x	y	z
1	0.83690	0.67380	0.07200
2	0.32620	0.16310	0.42800
3	0.16310	0.32620	0.92800
4	0.67380	0.83690	0.57200

Atom	x	y	z
1	0.16310	0.32620	0.57200
2	0.67380	0.83690	0.92800
3	0.83690	0.67380	0.42800
4	0.32620	0.16310	0.07200

Atom	x	y	z
1	0.83690	0.16310	0.07200
2	0.83690	0.16310	0.42800
3	0.16310	0.83690	0.92800
4	0.16310	0.83690	0.57200

Atom	x	y	z
1	0.66667	0.33333	0.01500
2	0.66667	0.33333	0.48500
3	0.33333	0.66667	0.98500
4	0.33333	0.66667	0.51500

Reference: M.S. Henriques, D.I. Gorbunov, A.V. Andreev, X. Fabreges, A. Gukasov, M. Uhlarz, V. Petricek, B. Ouladdiaf and J. Wosnitza, Physical Review B (2018) 97 014431.
DOI: 10.1103/physrevb.97.014431
Atomic positions from: same reference

Parent space group (paramagnetic phase): P6₃/mmc (#194)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 7 K
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
8.8587(6) 8.8587(9) 9.6244(5) 90 90 120.000(9)
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: C2'/c' (#15.89) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a+b,-a+b,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2'/m' (5.5.16)
    [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\|
Pr1	Pr	0.1885	-0.1885	0.25	2	m_x,m_x,m_z	0.0	0.0	3.2(3)	3.20
Pr2	Pr	0.1885	0.377	0.25	4	m_x,m_y,m_z	0.5(2)	0.5	1.3(2)	1.39

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.18850	0.81150	0.25000	m_x,m_x,m_z	0.00000	0.00000	3.20000
2	0.81150	0.18850	0.75000	m_x,m_x,m_z	0.00000	0.00000	3.20000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.18850	0.37700	0.25000	m_x,m_y,m_z	0.50000	0.50000	1.30000
2	0.62300	0.81150	0.25000	m_y,m_x,m_z	0.50000	0.50000	1.30000
3	0.81150	0.62300	0.75000	m_x,m_y,m_z	0.50000	0.50000	1.30000
4	0.37700	0.18850	0.75000	m_y,m_x,m_z	0.50000	0.50000	1.30000

[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
mGM2+	1	1		secondary?	1	yes
mGM3+	1	1		secondary	1	yes
mGM5+	2	2	special	primary?	1	yes
mGM6+	2	2	special	primary	2	yes

Comments:

Single crystal ND
Stable below 7K, after a spin reorientation transition. Between 39K and 7K other magnetic phase with spins along z is reported (see #0.173)

Comments (symmetry):

1k magnetic structure
Very rare case, together with the other phase at higher temperature (see #0.173), where a strong magnetic splitting of a site is reported, with two atoms that are equivalent in the paramagnetic phase having very different spin moduli.
The MSG of the structure allows the presence in the spin arrangement of spin modes corresponding to 4 different irreps, and all of them are present. Those with larger amplitudes are the mGM2+, mGM5+ and mGM6+. The amplitudes of the mGM2+ and mGM5+ spin modes are similar to their values in the preceding phase (see #0.173), the main difference being caused by the onset in this phase of two mGM6+ spin modes, which are sufficient to break the symmetry to the observed MSG.

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

For comments, please mail to
administrador.bcs@ehu.eus

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

Pr3Ru4Al12 (#0.174)

Pr₃Ru₄Al₁₂ (#0.174)