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+1/2,+1	{ 2₀₁₀ \| 1/2 1/2 1/2 }
3	-x,-y,z+1/2,+1	{ 2₀₀₁ \| 0 0 1/2 }
4	x+1/2,-y+1/2,-z,+1	{ 2₁₀₀ \| 1/2 1/2 0 }
5	-x,-y,-z,+1	{ -1 \| 0 }
6	x+1/2,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 1/2 1/2 1/2 }
7	x,y,-z+1/2,+1	{ m₀₀₁ \| 0 0 1/2 }
8	-x+1/2,y+1/2,z,+1	{ m₁₀₀ \| 1/2 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,-z,+1	2₀₁₀
3	-x,-y,z,+1	2₀₀₁
4	x,-y,-z,+1	2₁₀₀
5	-x,-y,-z,+1	-1
6	x,-y,z,+1	m₀₁₀
7	x,y,-z,+1	m₀₀₁
8	-x,y,z,+1	m₁₀₀

Label	Atom type	x	y	z	Multiplicity
Si1	Si	0.4307(3)	0.0972(2)	0.25000	4
O1	O	0.7687(3)	0.0920(1)	0.25000	4
O2	O	0.2088(3)	0.4529(1)	0.25000	4
O3	O	0.2889(2)	0.1658(1)	0.4642(2)	8

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	2.38000
2	0.50000	0.50000	0.50000	-m_x,m_y,-m_z	-2.38000
3	0.00000	0.00000	0.50000	-m_x,-m_y,m_z	2.38000
4	0.50000	0.50000	0.00000	m_x,-m_y,-m_z	-2.38000

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.98590	0.27980	0.25000	0,0,m_z	4.28000
2	0.51410	0.77980	0.25000	0,0,-m_z	-4.28000
3	0.01410	0.72020	0.75000	0,0,m_z	4.28000
4	0.48590	0.22020	0.75000	0,0,-m_z	-4.28000

Atom	x	y	z
1	0.43070	0.09720	0.25000
2	0.06930	0.59720	0.25000
3	0.56930	0.90280	0.75000
4	0.93070	0.40280	0.75000

Atom	x	y	z
1	0.76870	0.09200	0.25000
2	0.73130	0.59200	0.25000
3	0.23130	0.90800	0.75000
4	0.26870	0.40800	0.75000

Atom	x	y	z
1	0.20880	0.45290	0.25000
2	0.29120	0.95290	0.25000
3	0.79120	0.54710	0.75000
4	0.70880	0.04710	0.75000

Atom	x	y	z
1	0.28890	0.16580	0.46420
2	0.21110	0.66580	0.03580
3	0.71110	0.83420	0.96420
4	0.78890	0.33420	0.53580
5	0.71110	0.83420	0.53580
6	0.78890	0.33420	0.96420
7	0.28890	0.16580	0.03580
8	0.21110	0.66580	0.46420

Reference: Evangelia K. Tripoliti, David P. Dobson, A. Dominic Fortes, Andrew R. Thomson, Paul F. Schofield, Ian G. Wood, Mineralogical Magazine (2023) 87 789 - 806
DOI: 10.1180/mgm.2023.66
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: 65.4 K
Experiment Temperature: 40 K

Lattice parameters of the magnetic unit cell:
4.81654(2) 10.44887(2) 6.08256(1) 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pnma.1 (#62.441) (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: mmm (8.1.24)
    [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	0.00000	0.00000	0.00000	4	m_x,m_y,m_z	0.0	0.0	2.38(5)	2.38
Fe2	Fe	0.9859(1)	0.2798(1)	0.25000	4	0,0,m_z	0.0	0.0	4.28(4)	4.28

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	2.38000
2	0.50000	0.50000	0.50000	-m_x,m_y,-m_z	-2.38000
3	0.00000	0.00000	0.50000	-m_x,-m_y,m_z	2.38000
4	0.50000	0.50000	0.00000	m_x,-m_y,-m_z	-2.38000

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.98590	0.27980	0.25000	0,0,m_z	4.28000
2	0.51410	0.77980	0.25000	0,0,-m_z	-4.28000
3	0.01410	0.72020	0.75000	0,0,m_z	4.28000
4	0.48590	0.22020	0.75000	0,0,-m_z	-4.28000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM1-	1	1	primary	4

Comments:

NPD
A phase transition is reported at 23K to another phase (see #0.1072) with spin canting for the Fe1 site, but the MSG is maintained.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep

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

Fe2SiO4 (#0.1071)

Fe₂SiO₄ (#0.1071)