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	{ 2₁₀₀ \| 1/2 1/2 0 }
3	-x,-y,-z,-1	{ -1' \| 0 }
4	-x+1/2,y+1/2,z,-1	{ m'₁₀₀ \| 1/2 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,-z,+1	2₁₀₀
3	-x,-y,-z,-1	-1'
4	-x,y,z,-1	m'₁₀₀

Label	Atom type	x	y	z	Multiplicity
B1	B	0.00000	0.00000	0.20190	4
B2	B	0.08720	0.58720	0.50000	4
B3_1	B	0.17700	0.03910	0.50000	4
B3_2	B	0.96090	0.17700	0.50000	4

Atom	x	y	Symmetry constraints on M	M_x	M_y	M_z
1	0.31860	0.81860	m_x,m_y,m_z	5.92000	-5.92000	5.53000
2	0.81860	0.68140	m_x,-m_y,-m_z	5.92000	5.92000	-5.53000
3	0.68140	0.18140	-m_x,-m_y,-m_z	-5.92000	5.92000	-5.53000
4	0.18140	0.31860	-m_x,m_y,m_z	-5.92000	-5.92000	5.53000

Atom	x	y	z
1	0.00000	0.00000	0.20190
2	0.50000	0.50000	0.79810
3	0.00000	0.00000	0.79810
4	0.50000	0.50000	0.20190

Atom	x	y	z
1	0.08720	0.58720	0.50000
2	0.58720	0.91280	0.50000
3	0.91280	0.41280	0.50000
4	0.41280	0.08720	0.50000

Atom	x	y	z
1	0.17700	0.03910	0.50000
2	0.67700	0.46090	0.50000
3	0.82300	0.96090	0.50000
4	0.32300	0.53910	0.50000

Atom	x	y	z
1	0.96090	0.17700	0.50000
2	0.46090	0.32300	0.50000
3	0.03910	0.82300	0.50000
4	0.53910	0.67700	0.50000

Reference: Daisuke OKUYAMA, Takeshi MATSUMURA, Takuya MOURI, Naoko ISHIKAWA1, Kenji OHOYAMA, Haruhiro HIRAKA, Hironori NAKAO, Kazuaki IWASA1, Youichi MURAKAMI, Journal of the Physical Society of Japan (2008) 77 044709
DOI: 10.1143/JPSJ.77.044709
Atomic positions from: same reference

Parent space group (paramagnetic phase): P4/mbm (#127)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 5.7 K
Experiment Temperature: 2.6 K

Lattice parameters of the magnetic unit cell:
7.08080 7.08080 4.00470 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2₁/c' (#14.78) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (-c,-a,b;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2/m' (5.4.15)
    [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\|
Ho1	Ho	0.31860	0.81860	0.00000	4	m_x,m_y,m_z	5.92	-5.92	5.53	10.03

Atom	x	y	Symmetry constraints on M	M_x	M_y	M_z
1	0.31860	0.81860	m_x,m_y,m_z	5.92000	-5.92000	5.53000
2	0.81860	0.68140	m_x,-m_y,-m_z	5.92000	5.92000	-5.53000
3	0.68140	0.18140	-m_x,-m_y,-m_z	-5.92000	5.92000	-5.53000
4	0.18140	0.31860	-m_x,m_y,m_z	-5.92000	-5.92000	5.53000

[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		primary	1
mGM5-	2	2	special	primary	1
mGM1-	1	1		secondary	1	no

Comments:

NPD
Positional structure from a determination at 300K
Between 7.1K and 5.7 an incommensurate structure is reported
The relative sign between the xy and the z components of the Ho1 spin is arbitrary, as its change corresponds to two equivalent domains.

Comments (symmetry):

1k magnetic structure
two primary irreps
A secondary irrep is symmetry allowed by the MSG, but not present

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

HoB4 (#0.1126)

HoB₄ (#0.1126)