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,z+1/2,+1	{ 2₀₀₁ \| 1/2 0 1/2 }
3	-x,-y,-z,-1	{ -1' \| 0 }
4	x+1/2,y,-z+1/2,-1	{ m'₀₀₁ \| 1/2 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁
3	-x,-y,-z,-1	-1'
4	x,y,-z,-1	m'₀₀₁

Label	Atom type	x	y	z	Multiplicity
Li1_1	Li	0.00000	0.00000	0.00000	2
Li1_2	Li	0.00000	0.50000	0.00000	2
P1	P	0.09483	0.25000	0.41813	4
O1	O	0.09697	0.25000	0.74224	4
O2	O	0.45711	0.25000	0.20581	4
O3_1	O	0.16568	0.04642	0.28465	4
O3_2	O	0.83432	0.54642	0.71535	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.28197	0.25000	0.97484	m_x,m_y,m_z	-0.06700	4.09000	-0.06300
2	0.21803	0.75000	0.47484	-m_x,-m_y,m_z	0.06700	-4.09000	-0.06300
3	0.71803	0.75000	0.02516	-m_x,-m_y,-m_z	0.06700	-4.09000	0.06300
4	0.78197	0.25000	0.52516	m_x,m_y,-m_z	-0.06700	4.09000	0.06300

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

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

Atom	x	y	z
1	0.09483	0.25000	0.41813
2	0.40517	0.75000	0.91813
3	0.90517	0.75000	0.58187
4	0.59483	0.25000	0.08187

Atom	x	y	z
1	0.09697	0.25000	0.74224
2	0.40303	0.75000	0.24224
3	0.90303	0.75000	0.25776
4	0.59697	0.25000	0.75776

Atom	x	y	z
1	0.45711	0.25000	0.20581
2	0.04289	0.75000	0.70581
3	0.54289	0.75000	0.79419
4	0.95711	0.25000	0.29419

Atom	x	y	z
1	0.16568	0.04642	0.28465
2	0.33432	0.95358	0.78465
3	0.83432	0.95358	0.71535
4	0.66568	0.04642	0.21535

Atom	x	y	z
1	0.83432	0.54642	0.71535
2	0.66568	0.45358	0.21535
3	0.16568	0.45358	0.28465
4	0.33432	0.54642	0.78465

Reference: R. Toft-Petersen, M. Reehuis, T.B.S. Jensen, N.H. Andersen, J. Li, M.D. Le, M. Laver, C. Niedermayer, B. Klemke, K. Lefmann and D. Vaknin, Physical Review B (2015) 92.
DOI: 10.1103/physrevb.92.024404
Atomic positions from: same reference

Parent space group (paramagnetic phase): Pnma (#62)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 47 K
Experiment Temperature: 10 K

Lattice parameters of the magnetic unit cell:
10.3377 6.0112 4.6950 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: (-b,-c,a;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\|
Fe1	Fe	0.28197	0.25000	0.97484	4	m_x,m_y,m_z	-0.067(5)	4.09(4)	-0.063(5)	4.09

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.28197	0.25000	0.97484	m_x,m_y,m_z	-0.06700	4.09000	-0.06300
2	0.21803	0.75000	0.47484	-m_x,-m_y,m_z	0.06700	-4.09000	-0.06300
3	0.71803	0.75000	0.02516	-m_x,-m_y,-m_z	0.06700	-4.09000	0.06300
4	0.78197	0.25000	0.52516	m_x,m_y,-m_z	-0.06700	4.09000	0.06300

[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	1
mGM1-	1	1	primary	2

Comments:

NSD
Small spin canting and rotations are reported which reduce the symmetry of a previous model determined with NPD (see entry #0.95). This small correction means the action of a second 1-dim irrep. The paramagnetic-magnetic transition seems however to be continuous.
Positional structure from a room-temperature measurement.

Comments (symmetry):

1k magnetic structure
Two 1-dim irreps active
Linear magnetoelectricity possible

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

LiFePO4 (#0.152)

LiFePO₄ (#0.152)