MAGNDATA - Collection of Magnetic Structures

Transformation matrix from the setting of the parent structure (a_p,b_p,c_p) to the working setting (a,b,c):

a	b	c
1	0	0	a_p
0	2	0	b_p
0	0	1	c_p

origin shift
0	a_p
0	b_p
0	c_p

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Symmetry operations of the magnetic space group in the setting used:

N	(x,y,z)	Seitz notation
1	x,y,z,+1	{ 1 \| 0 }
2	-x,-y+1/2,-z,+1	{ -1 \| 0 1/2 0 }
(0,1/2,0)' + set click here to show and hide
3	x,y+1/2,z,-1	{ 1' \| 0 1/2 0 }
4	-x,-y,-z,-1	{ -1' \| 0 }

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Transformation matrix from the working setting (a,b,c) to the standard setting of the magnetic space group (a_s,b_s,c_s):

a_s	b_s	c_s
1	0	0	a
0	0	1	b
0	-1	0	c

origin shift
0	a
1/4	b
0	c

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Symmetry operations of the magnetic point group in the setting used:

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,-z,+1	-1
1' + set click here to show and hide
3	x,y,z,-1	1'
4	-x,-y,-z,-1	-1'

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Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.39993	0.05013	0.31839	4	m_x,m_y,m_z	0.582	4.2	1.296	4.21

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Mo1	Mo	0.33314	0.28806	0.29130	4
Mo2	Mo	0.82113	0.48107	0.22280	4
Li1	Li	0.77110	0.22325	0.25930	4
O1	O	0.41780	0.42039	0.38460	4
O2	O	0.25360	0.28510	0.03970	4
O3	O	0.09470	0.24235	0.33610	4
O4	O	0.48140	0.19220	0.35080	4
O5	O	0.68580	0.06485	0.26970	4
O6	O	0.76800	0.47645	0.96640	4
O7	O	0.71300	0.36250	0.26490	4
O8	O	0.11130	0.02330	0.35520	4

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

Positions and magnetic moments of all atoms in unit cell, with magnetic moment relations explicitly given:

Magnetic atoms:

Set of atoms in the unit cell related by symmetry with the magnetic atom Fe1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.39993	0.05013	0.31839	m_x,m_y,m_z	0.58200	4.20000	1.29600
2	0.60007	0.44987	0.68161	m_x,m_y,m_z	0.58200	4.20000	1.29600
(0,1/2,0)' + set click here to show and hide
3	0.39993	0.55013	0.31839	-m_x,-m_y,-m_z	-0.58200	-4.20000	-1.29600
4	0.60007	0.94987	0.68161	-m_x,-m_y,-m_z	-0.58200	-4.20000	-1.29600

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Mo1:

Atom	x	y	z
1	0.33314	0.28806	0.29130
2	0.66686	0.21194	0.70870
(0,1/2,0)' + set click here to show and hide
3	0.33314	0.78806	0.29130
4	0.66686	0.71194	0.70870

Set of atoms in the unit cell related by symmetry with the atom Mo2:

Atom	x	y	z
1	0.82113	0.48107	0.22280
2	0.17887	0.01893	0.77720
(0,1/2,0)' + set click here to show and hide
3	0.82113	0.98107	0.22280
4	0.17887	0.51893	0.77720

Set of atoms in the unit cell related by symmetry with the atom Li1:

Atom	x	y	z
1	0.77110	0.22325	0.25930
2	0.22890	0.27675	0.74070
(0,1/2,0)' + set click here to show and hide
3	0.77110	0.72325	0.25930
4	0.22890	0.77675	0.74070

Set of atoms in the unit cell related by symmetry with the atom O1:

Atom	x	y	z
1	0.41780	0.42039	0.38460
2	0.58220	0.07961	0.61540
(0,1/2,0)' + set click here to show and hide
3	0.41780	0.92039	0.38460
4	0.58220	0.57961	0.61540

Set of atoms in the unit cell related by symmetry with the atom O2:

Atom	x	y	z
1	0.25360	0.28510	0.03970
2	0.74640	0.21490	0.96030
(0,1/2,0)' + set click here to show and hide
3	0.25360	0.78510	0.03970
4	0.74640	0.71490	0.96030

Set of atoms in the unit cell related by symmetry with the atom O3:

Atom	x	y	z
1	0.09470	0.24235	0.33610
2	0.90530	0.25765	0.66390
(0,1/2,0)' + set click here to show and hide
3	0.09470	0.74235	0.33610
4	0.90530	0.75765	0.66390

Set of atoms in the unit cell related by symmetry with the atom O4:

Atom	x	y	z
1	0.48140	0.19220	0.35080
2	0.51860	0.30780	0.64920
(0,1/2,0)' + set click here to show and hide
3	0.48140	0.69220	0.35080
4	0.51860	0.80780	0.64920

Set of atoms in the unit cell related by symmetry with the atom O5:

Atom	x	y	z
1	0.68580	0.06485	0.26970
2	0.31420	0.43515	0.73030
(0,1/2,0)' + set click here to show and hide
3	0.68580	0.56485	0.26970
4	0.31420	0.93515	0.73030

Set of atoms in the unit cell related by symmetry with the atom O6:

Atom	x	y	z
1	0.76800	0.47645	0.96640
2	0.23200	0.02355	0.03360
(0,1/2,0)' + set click here to show and hide
3	0.76800	0.97645	0.96640
4	0.23200	0.52355	0.03360

Set of atoms in the unit cell related by symmetry with the atom O7:

Atom	x	y	z
1	0.71300	0.36250	0.26490
2	0.28700	0.13750	0.73510
(0,1/2,0)' + set click here to show and hide
3	0.71300	0.86250	0.26490
4	0.28700	0.63750	0.73510

Set of atoms in the unit cell related by symmetry with the atom O8:

Atom	x	y	z
1	0.11130	0.02330	0.35520
2	0.88870	0.47670	0.64480
(0,1/2,0)' + set click here to show and hide
3	0.11130	0.52330	0.35520
4	0.88870	0.97670	0.64480

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.39993	0.05013	0.31839	4	m_x,m_y,m_z	0.582	4.2	1.296	4.21

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

label	dim. small irrep	dim. full irrep	action	number of modes
mY1-	1	1	primary	3

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

LiFe(MoO₄)₂ (#1.617)

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

LiFe(MoO4)2 (#1.617)

LiFe(MoO₄)₂ (#1.617)