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	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	{ m₁₀₀ \| 1/2 1/2 0 }
5	-x+1/2,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 1/2 1/2 1/2 }
6	-x,-y,z+1/2,-1	{ 2'₀₀₁ \| 0 0 1/2 }
7	x+1/2,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 1/2 1/2 1/2 }
8	x,y,-z+1/2,-1	{ m'₀₀₁ \| 0 0 1/2 }

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	m₁₀₀
5	-x,y,-z,-1	2'₀₁₀
6	-x,-y,z,-1	2'₀₀₁
7	x,-y,z,-1	m'₀₁₀
8	x,y,-z,-1	m'₀₀₁

Label	Atom type	x	y	z	Multiplicity
O1	O	0.10980	0.46010	0.25000	4
O2	O	0.69200	0.30480	0.05640	8

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.98130	0.06860	0.25000	m_x,m_y,0	3.53000	7.90000
2	0.48130	0.43140	0.75000	m_x,-m_y,0	3.53000	-7.90000
3	0.01870	0.93140	0.75000	m_x,m_y,0	3.53000	7.90000
4	0.51870	0.56860	0.25000	m_x,-m_y,0	3.53000	-7.90000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.00000	m_x,m_y,m_z	0.47000	-0.24000	-4.57000
2	0.50000	0.00000	0.00000	m_x,-m_y,-m_z	0.47000	0.24000	4.57000
3	0.50000	0.00000	0.50000	m_x,-m_y,m_z	0.47000	0.24000	-4.57000
4	0.00000	0.50000	0.50000	m_x,m_y,-m_z	0.47000	-0.24000	4.57000

Atom	x	y	z
1	0.10980	0.46010	0.25000
2	0.60980	0.03990	0.75000
3	0.89020	0.53990	0.75000
4	0.39020	0.96010	0.25000

Atom	x	y	z
1	0.69200	0.30480	0.05640
2	0.19200	0.19520	0.94360
3	0.30800	0.69520	0.94360
4	0.80800	0.80480	0.05640
5	0.80800	0.80480	0.44360
6	0.30800	0.69520	0.55640
7	0.19200	0.19520	0.55640
8	0.69200	0.30480	0.44360

Reference: T. Chatterji, M. Meven, P. J. Brown, AIP ADVANCES (2017) 7 045106
DOI: 10.1063/1.4979710
Atomic positions from: same reference

Parent space group (paramagnetic phase): Pnma (#62) (non-standard)
Transformation to a standard setting: (b,c,a;0,0,0)
    [View matrix form]
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 35 K
Experiment Temperature: 2.5 K

Lattice parameters of the magnetic unit cell:
5.27790 5.58730 7.60110 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pn'm'a (#62.446) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (b,c,a;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: m'm'm (8.4.27)
    [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	0.98130	0.06860	0.25000	4	m_x,m_y,0	3.53(7)	7.90(6)	0.0	8.65
Fe1	Fe	0.00000	0.50000	0.00000	4	m_x,m_y,m_z	0.47(14)	-0.24(12)	-4.57(2)	4.60

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.98130	0.06860	0.25000	m_x,m_y,0	3.53000	7.90000
2	0.48130	0.43140	0.75000	m_x,-m_y,0	3.53000	-7.90000
3	0.01870	0.93140	0.75000	m_x,m_y,0	3.53000	7.90000
4	0.51870	0.56860	0.25000	m_x,-m_y,0	3.53000	-7.90000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.00000	m_x,m_y,m_z	0.47000	-0.24000	-4.57000
2	0.50000	0.00000	0.00000	m_x,-m_y,-m_z	0.47000	0.24000	4.57000
3	0.50000	0.00000	0.50000	m_x,-m_y,m_z	0.47000	0.24000	-4.57000
4	0.00000	0.50000	0.50000	m_x,m_y,-m_z	0.47000	-0.24000	4.57000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM2+	1	1	primary	5

Comments:

NPD
Non-standard parent setting Pbnm
Relative atomic positions at 65K from the article, but cell parameters are not given, and those from a room temperature model retrieved from the ICSD(239903)are used.
FM along c (setting Pbnm)
Between 55K and 35K two alternative models of lower alternative symmetries are reported
The model is reported in a lower MSG, but only a non-zero Ho mz component well within its standard deviation, which is neglected here, breaks the higher maximal symmetry considered here.

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
administrador.bcs@ehu.eus

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

HoFeO3 (#0.992)

HoFeO₃ (#0.992)