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,y+1/2,-z+1/2,+1	{ 2₀₁₀ \| 0 1/2 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 0 1/2 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,-z,+1	2₀₁₀
3	-x,-y,-z,+1	-1
4	x,-y,z,+1	m₀₁₀

Reference: P. Barpanda, G. Rousse, T. Ye, C.D. Ling, Z. Mohamed, Y. Klein and A. Yamada, Inorganic Chemistry (2013) 52 3334-3341.
DOI: 10.1021/ic302816w
Atomic positions from: ICSD #183601

Parent space group (paramagnetic phase): P2₁/c (#14)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 9 K
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
11.0192 9.7488 9.8057 90.0000 101.5690 90.0000
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2₁/c (#14.75) (standard setting)
    [View symmetry operations]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2/m.1 (5.1.12)
    [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_z	\|M\|
Fe1	Fe	0.67230	0.57150	0.69470	1.0000	4	m_x,m_y,m_z	3.54(1)	0.0	3.54
Fe2	Fe	0.82330	0.38720	0.75570	0.6700	4	m_x,m_y,m_z	2.90(1)	2.68(1)	3.53
Fe3	Fe	0.03690	0.06900	0.65500	0.3300	4	m_x,m_y,m_z	-3.54(1)	0.0	3.54

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
Li1	Li	0.82330	0.38720	0.75570	0.1800	4
P1	P	0.57370	0.64800	0.37640	1.0000	4
P2	P	0.24560	0.56890	0.56500	1.0000	4
P3	P	0.88940	0.79760	0.61590	1.0000	4
P4	P	0.78770	0.04340	0.52580	1.0000	4
O1	O	0.85480	0.13700	0.61830	1.0000	4
O2	O	0.78630	0.03190	0.37390	1.0000	4
O3	O	0.37500	0.58410	-0.01570	1.0000	4
O4	O	0.10910	0.56580	0.56930	1.0000	4
O5	O	0.69090	0.32440	0.33950	1.0000	4
O6	O	0.73350	0.41320	0.58590	1.0000	4
O7	O	0.07270	0.27540	0.01590	1.0000	4
O8	O	0.41560	0.29020	0.18690	1.0000	4
O9	O	0.84590	0.66670	0.68330	1.0000	4
O10	O	-0.00580	0.86690	0.71570	1.0000	4
O11	O	0.48170	0.93390	0.77750	1.0000	4
O12	O	0.55280	0.66090	0.52430	1.0000	4
O13	O	0.29220	0.07440	0.11680	1.0000	4
O14	O	0.22580	0.10380	0.40040	1.0000	4
Li2	Li	0.44500	0.72700	0.10600	1.0000	4
Li3	Li	-0.02800	0.62500	0.42900	1.0000	4
Li4	Li	0.43600	0.58400	0.51300	0.9400	4
Li5	Li	0.03690	0.06900	0.65500	0.6300	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
1	0.67230	0.57150	0.69470	m_x,m_y,m_z	3.54000
2	0.32770	0.07150	0.80530	-m_x,m_y,-m_z	-3.54000
3	0.32770	0.42850	0.30530	m_x,m_y,m_z	3.54000
4	0.67230	0.92850	0.19470	-m_x,m_y,-m_z	-3.54000

Set of atoms in the unit cell related by symmetry with the magnetic atom Fe2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.82330	0.38720	0.75570	m_x,m_y,m_z	2.90000	2.68000
2	0.17670	0.88720	0.74430	-m_x,m_y,-m_z	-2.90000	-2.68000
3	0.17670	0.61280	0.24430	m_x,m_y,m_z	2.90000	2.68000
4	0.82330	0.11280	0.25570	-m_x,m_y,-m_z	-2.90000	-2.68000

Set of atoms in the unit cell related by symmetry with the magnetic atom Fe3:

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.03690	0.06900	0.65500	m_x,m_y,m_z	-3.54000
2	0.96310	0.56900	0.84500	-m_x,m_y,-m_z	3.54000
3	0.96310	0.93100	0.34500	m_x,m_y,m_z	-3.54000
4	0.03690	0.43100	0.15500	-m_x,m_y,-m_z	3.54000

Non-magnetic atoms:

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

Atom	x	y	z
1	0.82330	0.38720	0.75570
2	0.17670	0.88720	0.74430
3	0.17670	0.61280	0.24430
4	0.82330	0.11280	0.25570

Set of atoms in the unit cell related by symmetry with the atom P1:

Atom	x	y	z
1	0.57370	0.64800	0.37640
2	0.42630	0.14800	0.12360
3	0.42630	0.35200	0.62360
4	0.57370	0.85200	0.87640

Set of atoms in the unit cell related by symmetry with the atom P2:

Atom	x	y	z
1	0.24560	0.56890	0.56500
2	0.75440	0.06890	0.93500
3	0.75440	0.43110	0.43500
4	0.24560	0.93110	0.06500

Set of atoms in the unit cell related by symmetry with the atom P3:

Atom	x	y	z
1	0.88940	0.79760	0.61590
2	0.11060	0.29760	0.88410
3	0.11060	0.20240	0.38410
4	0.88940	0.70240	0.11590

Set of atoms in the unit cell related by symmetry with the atom P4:

Atom	x	y	z
1	0.78770	0.04340	0.52580
2	0.21230	0.54340	0.97420
3	0.21230	0.95660	0.47420
4	0.78770	0.45660	0.02580

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

Atom	x	y	z
1	0.85480	0.13700	0.61830
2	0.14520	0.63700	0.88170
3	0.14520	0.86300	0.38170
4	0.85480	0.36300	0.11830

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

Atom	x	y	z
1	0.78630	0.03190	0.37390
2	0.21370	0.53190	0.12610
3	0.21370	0.96810	0.62610
4	0.78630	0.46810	0.87390

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

Atom	x	y	z
1	0.37500	0.58410	0.98430
2	0.62500	0.08410	0.51570
3	0.62500	0.41590	0.01570
4	0.37500	0.91590	0.48430

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

Atom	x	y	z
1	0.10910	0.56580	0.56930
2	0.89090	0.06580	0.93070
3	0.89090	0.43420	0.43070
4	0.10910	0.93420	0.06930

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

Atom	x	y	z
1	0.69090	0.32440	0.33950
2	0.30910	0.82440	0.16050
3	0.30910	0.67560	0.66050
4	0.69090	0.17560	0.83950

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

Atom	x	y	z
1	0.73350	0.41320	0.58590
2	0.26650	0.91320	0.91410
3	0.26650	0.58680	0.41410
4	0.73350	0.08680	0.08590

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

Atom	x	y	z
1	0.07270	0.27540	0.01590
2	0.92730	0.77540	0.48410
3	0.92730	0.72460	0.98410
4	0.07270	0.22460	0.51590

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

Atom	x	y	z
1	0.41560	0.29020	0.18690
2	0.58440	0.79020	0.31310
3	0.58440	0.70980	0.81310
4	0.41560	0.20980	0.68690

Set of atoms in the unit cell related by symmetry with the atom O9:

Atom	x	y	z
1	0.84590	0.66670	0.68330
2	0.15410	0.16670	0.81670
3	0.15410	0.33330	0.31670
4	0.84590	0.83330	0.18330

Set of atoms in the unit cell related by symmetry with the atom O10:

Atom	x	y	z
1	0.99420	0.86690	0.71570
2	0.00580	0.36690	0.78430
3	0.00580	0.13310	0.28430
4	0.99420	0.63310	0.21570

Set of atoms in the unit cell related by symmetry with the atom O11:

Atom	x	y	z
1	0.48170	0.93390	0.77750
2	0.51830	0.43390	0.72250
3	0.51830	0.06610	0.22250
4	0.48170	0.56610	0.27750

Set of atoms in the unit cell related by symmetry with the atom O12:

Atom	x	y	z
1	0.55280	0.66090	0.52430
2	0.44720	0.16090	0.97570
3	0.44720	0.33910	0.47570
4	0.55280	0.83910	0.02430

Set of atoms in the unit cell related by symmetry with the atom O13:

Atom	x	y	z
1	0.29220	0.07440	0.11680
2	0.70780	0.57440	0.38320
3	0.70780	0.92560	0.88320
4	0.29220	0.42560	0.61680

Set of atoms in the unit cell related by symmetry with the atom O14:

Atom	x	y	z
1	0.22580	0.10380	0.40040
2	0.77420	0.60380	0.09960
3	0.77420	0.89620	0.59960
4	0.22580	0.39620	0.90040

Set of atoms in the unit cell related by symmetry with the atom Li2:

Atom	x	y	z
1	0.44500	0.72700	0.10600
2	0.55500	0.22700	0.39400
3	0.55500	0.27300	0.89400
4	0.44500	0.77300	0.60600

Set of atoms in the unit cell related by symmetry with the atom Li3:

Atom	x	y	z
1	0.97200	0.62500	0.42900
2	0.02800	0.12500	0.07100
3	0.02800	0.37500	0.57100
4	0.97200	0.87500	0.92900

Set of atoms in the unit cell related by symmetry with the atom Li4:

Atom	x	y	z
1	0.43600	0.58400	0.51300
2	0.56400	0.08400	0.98700
3	0.56400	0.41600	0.48700
4	0.43600	0.91600	0.01300

Set of atoms in the unit cell related by symmetry with the atom Li5:

Atom	x	y	z
1	0.03690	0.06900	0.65500
2	0.96310	0.56900	0.84500
3	0.96310	0.93100	0.34500
4	0.03690	0.43100	0.15500

[Hide]

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_z	\|M\|
Fe1	Fe	0.67230	0.57150	0.69470	1.0000	4	m_x,m_y,m_z	3.54(1)	0.0	3.54
Fe2	Fe	0.82330	0.38720	0.75570	0.6700	4	m_x,m_y,m_z	2.90(1)	2.68(1)	3.53
Fe3	Fe	0.03690	0.06900	0.65500	0.3300	4	m_x,m_y,m_z	-3.54(1)	0.0	3.54

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action
mGM1+	1	1	primary

Comments:

NPD
occupancies of Fe and Li sites taken from icsd file (composition differs from the nominal one in the reference)
Fe positions are those of the icsd file
moment modulus of the three Fe sites constrained to be equal

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (4 possible)
weak FM component along y allowed (not detected)

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

Li2FeP2O7 (#0.61)

Li₂FeP₂O₇ (#0.61)