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,-z+1/2,+1	{ m₀₀₁ \| 1/2 0 1/2 }
3	-x+1/2,-y,z+1/2,-1	{ 2'₀₀₁ \| 1/2 0 1/2 }
4	-x,-y,-z,-1	{ -1' \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,y,-z,+1	m₀₀₁
3	-x,-y,z,-1	2'₀₀₁
4	-x,-y,-z,-1	-1'

Reference: L. Lander, M. Reynaud, J. Rodriguez-Carvajal, J.-M. Tarascon and G. Rousse, Inorganic Chemistry (2016) 55 11760-11769.
DOI: 10.1021/acs.inorgchem.6b01844
Atomic positions from: same reference

Parent space group (paramagnetic phase): Pbca (#61)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 35 K
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
9.180564 9.048310 13.580979 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 (#14.77) (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 (5.3.14)
    [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]

Magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe_1	Fe	0.84620	0.60590	0.36500	1.	4	m_x,m_y,m_z	3.49(12)	3.32(9)	0.0	4.82
Fe_2	Fe	0.15380	0.10590	0.13500	1.	4	m_x,m_y,m_z	-3.49	-3.32	0.0	4.82

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
Li1_1	Li	0.46400	0.75000	0.37400	1.	4
Li1_2	Li	0.53600	0.25000	0.12600	1.	4
Li2_1	Li	0.69000	0.63800	0.67000	0.5	4
Li2_2	Li	0.31000	0.13800	0.83000	0.5	4
S1_1	S	0.62650	0.80800	0.51020	1.	4
S1_2	S	0.37350	0.30800	0.98980	1.	4
S2_1	S	0.59040	0.44110	0.26830	1.	4
S2_2	S	0.40960	0.94110	0.23170	1.	4
O11_1	O	0.46670	0.78900	0.52830	1.	4
O11_2	O	0.53330	0.28900	0.97170	1.	4
O12_1	O	0.64600	0.96290	0.47260	1.	4
O12_2	O	0.35400	0.46290	0.02740	1.	4
O13_1	O	0.63700	0.71930	0.41750	1.	4
O13_2	O	0.36300	0.21930	0.08250	1.	4
O14_1	O	0.74270	0.78200	0.58600	1.	4
O14_2	O	0.25730	0.28200	0.91400	1.	4
O21_1	O	0.49300	0.48900	0.35070	1.	4
O21_2	O	0.50700	0.98900	0.14930	1.	4
O22_1	O	0.52660	0.49600	0.17380	1.	4
O22_2	O	0.47340	0.99600	0.32620	1.	4
O23_1	O	0.58730	0.27680	0.28160	1.	4
O23_2	O	0.41270	0.77680	0.21840	1.	4
O24_1	O	0.75060	0.47100	0.27310	1.	4
O24_2	O	0.24940	0.97100	0.22690	1.	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 Fe_1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.84620	0.60590	0.36500	m_x,m_y,m_z	3.49000	3.32000
2	0.34620	0.60590	0.13500	-m_x,-m_y,m_z	-3.49000	-3.32000
3	0.65380	0.39410	0.86500	m_x,m_y,-m_z	3.49000	3.32000
4	0.15380	0.39410	0.63500	-m_x,-m_y,-m_z	-3.49000	-3.32000

Set of atoms in the unit cell related by symmetry with the magnetic atom Fe_2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.15380	0.10590	0.13500	m_x,m_y,m_z	-3.49000	-3.32000
2	0.65380	0.10590	0.36500	-m_x,-m_y,m_z	3.49000	3.32000
3	0.34620	0.89410	0.63500	m_x,m_y,-m_z	-3.49000	-3.32000
4	0.84620	0.89410	0.86500	-m_x,-m_y,-m_z	3.49000	3.32000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Li1_1:

Atom	x	y	z
1	0.46400	0.75000	0.37400
2	0.96400	0.75000	0.12600
3	0.03600	0.25000	0.87400
4	0.53600	0.25000	0.62600

Set of atoms in the unit cell related by symmetry with the atom Li1_2:

Atom	x	y	z
1	0.53600	0.25000	0.12600
2	0.03600	0.25000	0.37400
3	0.96400	0.75000	0.62600
4	0.46400	0.75000	0.87400

Set of atoms in the unit cell related by symmetry with the atom Li2_1:

Atom	x	y	z
1	0.69000	0.63800	0.67000
2	0.19000	0.63800	0.83000
3	0.81000	0.36200	0.17000
4	0.31000	0.36200	0.33000

Set of atoms in the unit cell related by symmetry with the atom Li2_2:

Atom	x	y	z
1	0.31000	0.13800	0.83000
2	0.81000	0.13800	0.67000
3	0.19000	0.86200	0.33000
4	0.69000	0.86200	0.17000

Set of atoms in the unit cell related by symmetry with the atom S1_1:

Atom	x	y	z
1	0.62650	0.80800	0.51020
2	0.12650	0.80800	0.98980
3	0.87350	0.19200	0.01020
4	0.37350	0.19200	0.48980

Set of atoms in the unit cell related by symmetry with the atom S1_2:

Atom	x	y	z
1	0.37350	0.30800	0.98980
2	0.87350	0.30800	0.51020
3	0.12650	0.69200	0.48980
4	0.62650	0.69200	0.01020

Set of atoms in the unit cell related by symmetry with the atom S2_1:

Atom	x	y	z
1	0.59040	0.44110	0.26830
2	0.09040	0.44110	0.23170
3	0.90960	0.55890	0.76830
4	0.40960	0.55890	0.73170

Set of atoms in the unit cell related by symmetry with the atom S2_2:

Atom	x	y	z
1	0.40960	0.94110	0.23170
2	0.90960	0.94110	0.26830
3	0.09040	0.05890	0.73170
4	0.59040	0.05890	0.76830

Set of atoms in the unit cell related by symmetry with the atom O11_1:

Atom	x	y	z
1	0.46670	0.78900	0.52830
2	0.96670	0.78900	0.97170
3	0.03330	0.21100	0.02830
4	0.53330	0.21100	0.47170

Set of atoms in the unit cell related by symmetry with the atom O11_2:

Atom	x	y	z
1	0.53330	0.28900	0.97170
2	0.03330	0.28900	0.52830
3	0.96670	0.71100	0.47170
4	0.46670	0.71100	0.02830

Set of atoms in the unit cell related by symmetry with the atom O12_1:

Atom	x	y	z
1	0.64600	0.96290	0.47260
2	0.14600	0.96290	0.02740
3	0.85400	0.03710	0.97260
4	0.35400	0.03710	0.52740

Set of atoms in the unit cell related by symmetry with the atom O12_2:

Atom	x	y	z
1	0.35400	0.46290	0.02740
2	0.85400	0.46290	0.47260
3	0.14600	0.53710	0.52740
4	0.64600	0.53710	0.97260

Set of atoms in the unit cell related by symmetry with the atom O13_1:

Atom	x	y	z
1	0.63700	0.71930	0.41750
2	0.13700	0.71930	0.08250
3	0.86300	0.28070	0.91750
4	0.36300	0.28070	0.58250

Set of atoms in the unit cell related by symmetry with the atom O13_2:

Atom	x	y	z
1	0.36300	0.21930	0.08250
2	0.86300	0.21930	0.41750
3	0.13700	0.78070	0.58250
4	0.63700	0.78070	0.91750

Set of atoms in the unit cell related by symmetry with the atom O14_1:

Atom	x	y	z
1	0.74270	0.78200	0.58600
2	0.24270	0.78200	0.91400
3	0.75730	0.21800	0.08600
4	0.25730	0.21800	0.41400

Set of atoms in the unit cell related by symmetry with the atom O14_2:

Atom	x	y	z
1	0.25730	0.28200	0.91400
2	0.75730	0.28200	0.58600
3	0.24270	0.71800	0.41400
4	0.74270	0.71800	0.08600

Set of atoms in the unit cell related by symmetry with the atom O21_1:

Atom	x	y	z
1	0.49300	0.48900	0.35070
2	0.99300	0.48900	0.14930
3	0.00700	0.51100	0.85070
4	0.50700	0.51100	0.64930

Set of atoms in the unit cell related by symmetry with the atom O21_2:

Atom	x	y	z
1	0.50700	0.98900	0.14930
2	0.00700	0.98900	0.35070
3	0.99300	0.01100	0.64930
4	0.49300	0.01100	0.85070

Set of atoms in the unit cell related by symmetry with the atom O22_1:

Atom	x	y	z
1	0.52660	0.49600	0.17380
2	0.02660	0.49600	0.32620
3	0.97340	0.50400	0.67380
4	0.47340	0.50400	0.82620

Set of atoms in the unit cell related by symmetry with the atom O22_2:

Atom	x	y	z
1	0.47340	0.99600	0.32620
2	0.97340	0.99600	0.17380
3	0.02660	0.00400	0.82620
4	0.52660	0.00400	0.67380

Set of atoms in the unit cell related by symmetry with the atom O23_1:

Atom	x	y	z
1	0.58730	0.27680	0.28160
2	0.08730	0.27680	0.21840
3	0.91270	0.72320	0.78160
4	0.41270	0.72320	0.71840

Set of atoms in the unit cell related by symmetry with the atom O23_2:

Atom	x	y	z
1	0.41270	0.77680	0.21840
2	0.91270	0.77680	0.28160
3	0.08730	0.22320	0.71840
4	0.58730	0.22320	0.78160

Set of atoms in the unit cell related by symmetry with the atom O24_1:

Atom	x	y	z
1	0.75060	0.47100	0.27310
2	0.25060	0.47100	0.22690
3	0.74940	0.52900	0.77310
4	0.24940	0.52900	0.72690

Set of atoms in the unit cell related by symmetry with the atom O24_2:

Atom	x	y	z
1	0.24940	0.97100	0.22690
2	0.74940	0.97100	0.27310
3	0.25060	0.02900	0.72690
4	0.75060	0.02900	0.77310

[Hide]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe_1	Fe	0.84620	0.60590	0.36500	4	m_x,m_y,m_z	3.49(12)	3.32(9)	0.0	4.82
Fe_2	Fe	0.15380	0.10590	0.13500	4	m_x,m_y,m_z	-3.49	-3.32	0.0	4.82

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM3-	1	1	primary	3
mGM4-	1	1	primary	3

Comments:

NPD
Positional structure from a 100K measurement

Comments (symmetry):

1k magnetic structure
2 primary irreps
The relative sign between the x and y moment components is arbitrary. The domain related configuration has opposite y components.

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

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