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	{ m₀₀₁ \| 0 }
3	x+1/2,-y,-z,-1	{ 2'₁₀₀ \| 1/2 0 0 }
4	x+1/2,-y,z,-1	{ m'₀₁₀ \| 1/2 0 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,y,-z,+1	m₀₀₁
3	x,-y,-z,-1	2'₁₀₀
4	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
Pr1	Pr	0.73160	0.23910	0.00000	2
Ba1	Ba	0.74180	0.24400	0.50000	2
O1	O	0.23960	0.22460	0.00000	2
O2_1	O	0.98710	0.00130	0.24050	4
O2_2	O	0.99120	0.49880	0.21770	4
O3	O	0.23960	0.26800	0.50000	2

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.25000	0.24790	0.24700	m_x,m_y,m_z	3.11000
2	0.25000	0.24790	0.75300	-m_x,-m_y,m_z	-3.11000
3	0.75000	0.75210	0.75300	-m_x,m_y,m_z	-3.11000
4	0.75000	0.75210	0.24700	m_x,-m_y,m_z	3.11000

Atom	x	y	z
1	0.73160	0.23910	0.00000
2	0.23160	0.76090	0.00000

Atom	x	y	z
1	0.74180	0.24400	0.50000
2	0.24180	0.75600	0.50000

Atom	x	y	z
1	0.23960	0.22460	0.00000
2	0.73960	0.77540	0.00000

Atom	x	y	z
1	0.98710	0.00130	0.24050
2	0.98710	0.00130	0.75950
3	0.48710	0.99870	0.75950
4	0.48710	0.99870	0.24050

Atom	x	y	z
1	0.99120	0.49880	0.21770
2	0.99120	0.49880	0.78230
3	0.49120	0.50120	0.78230
4	0.49120	0.50120	0.21770

Atom	x	y	z
1	0.23960	0.26800	0.50000
2	0.73960	0.73200	0.50000

Reference: J. Blasco, J. A. Rodriguez-Velamazan, J. L. Garcia-Munoz, G. Subias, Low Temp. Phys. (2024) 50 817824? -
DOI: 10.1063/10.0028621
Atomic positions from: same reference

Parent space group (paramagnetic phase): P4/mmm (#123)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 240 K
Experiment Temperature: 12 K

Lattice parameters of the magnetic unit cell:
5.53000 5.53800 7.58150 90.00 90.00 90.00
Transformation from parent structure: (a+b,-a+b,c;1/2,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pmc'2₁' (#26.69) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (-c,b,a;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: m'm2' (7.3.22)
    [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\|
Mn1	Mn	0.25000	0.24790	0.24700	4	m_x,m_y,m_z	3.11(2)	0.0	0.0	3.11

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.25000	0.24790	0.24700	m_x,m_y,m_z	3.11000
2	0.25000	0.24790	0.75300	-m_x,-m_y,m_z	-3.11000
3	0.75000	0.75210	0.75300	-m_x,m_y,m_z	-3.11000
4	0.75000	0.75210	0.24700	m_x,-m_y,m_z	3.11000

[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
mGM5-	2	2	special	primary	1
mGM3+	1	1		secondary	1	no
mM5-	2	2	special	secondary	1	no
M5-	2	2	special	primary
GM5-	2	2	special	primary

Comments:

NSD
Non-standard setting P2_1am used for the positional structure
Above 240K, up to 309K a ferromagnetic phase is reported (see #0.1058)
The reorientation of the spins at 240K coincides with a structural transition from the tetragonal to orthorhombic. The displacements with respect to the tetragonal paramagnetic structure are very small, and we take here therefore this structure a the parent one, for describing the magnetic ordering and the structural distortion in terms of irreps.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
2-dim irrep along a special direction
THe sructural distortion involves distortions corresponding to two primary non-magnetic irreps with respect to the tetragonal space group. In principle, this phase should be ferroelectric, if the compound is insulator.
The magnetic ordering transforms according to a single k=0 magnetic irrep with respect to the parent tetragonal soace group.
two additional secondary magnetic irreps through coupling with the structural distorted modes are symmetry allowed. They correspond to the zero Mn moment components along y and z.

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

PrBaMn2O6 (#0.1059)

PrBaMn₂O₆ (#0.1059)