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

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

Reference: G. Rousse, J. Rodriguez-Carvajal, C. Wurm and C. Masquelier, Applied Physics A: Materials Science & Processing (2002) 74 s704-s706.
DOI: 10.1007/s003390101146
Atomic positions from: ICSD #98361

Parent space group (paramagnetic phase): P2₁/n (#14) (non-standard)
Transformation to a standard setting: (a,-c,a+b;0,0,0)
    [View matrix form]
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 23 K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
8.5599 11.9965 8.6096 90.00 90.00 90.559
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2₁'/c' (#14.79) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,-c,a+b;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2'/m' (5.5.16)
    [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	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.24620	0.10790	0.46190	4	m_x,m_y,m_z	4.7(3)	0.0	0.0	4.70
Fe2	Fe	0.75410	0.39500	0.47080	4	m_x,m_y,m_z	-4.0(3)	0.0	0.0	4.00

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
P1	P	0.10300	0.14840	0.10690	4
P2	P	0.60393	0.34950	0.11600	4
P3	P	0.03590	0.49320	0.25120	4
O1	O	0.42920	0.33090	0.08850	4
O2	O	0.92370	0.14970	0.11510	4
O3	O	0.35270	0.26200	0.48060	4
O4	O	0.80220	0.21930	0.49720	4
O5	O	0.16690	0.03890	0.05800	4
O6	O	0.64550	0.47130	0.09200	4
O7	O	0.45070	0.06890	0.36780	4
O8	O	0.92730	0.40370	0.31320	4
O9	O	0.17090	0.43170	0.17100	4
O10	O	0.59790	0.07010	0.12730	4
O11	O	0.16350	0.18680	0.26360	4
O12	O	0.63740	0.31680	0.28680	4
Li1	Li	0.28800	0.32000	0.27500	4
Li2	Li	0.57100	0.20200	0.41900	4
Li3	Li	0.90100	0.24300	0.29100	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	0.24620	0.10790	0.46190	m_x,m_y,m_z	4.70000
2	0.75380	0.89210	0.53810	m_x,m_y,m_z	4.70000
3	0.25380	0.39210	0.96190	m_x,m_y,-m_z	4.70000
4	0.74620	0.60790	0.03810	m_x,m_y,-m_z	4.70000

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
1	0.75410	0.39500	0.47080	m_x,m_y,m_z	-4.00000
2	0.24590	0.60500	0.52920	m_x,m_y,m_z	-4.00000
3	0.74590	0.10500	0.97080	m_x,m_y,-m_z	-4.00000
4	0.25410	0.89500	0.02920	m_x,m_y,-m_z	-4.00000

Non-magnetic atoms:

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

Atom	x	y	z
1	0.10300	0.14840	0.10690
2	0.89700	0.85160	0.89310
3	0.39700	0.35160	0.60690
4	0.60300	0.64840	0.39310

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

Atom	x	y	z
1	0.60393	0.34950	0.11600
2	0.39607	0.65050	0.88400
3	0.89607	0.15050	0.61600
4	0.10393	0.84950	0.38400

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

Atom	x	y	z
1	0.03590	0.49320	0.25120
2	0.96410	0.50680	0.74880
3	0.46410	0.00680	0.75120
4	0.53590	0.99320	0.24880

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

Atom	x	y	z
1	0.42920	0.33090	0.08850
2	0.57080	0.66910	0.91150
3	0.07080	0.16910	0.58850
4	0.92920	0.83090	0.41150

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

Atom	x	y	z
1	0.92370	0.14970	0.11510
2	0.07630	0.85030	0.88490
3	0.57630	0.35030	0.61510
4	0.42370	0.64970	0.38490

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

Atom	x	y	z
1	0.35270	0.26200	0.48060
2	0.64730	0.73800	0.51940
3	0.14730	0.23800	0.98060
4	0.85270	0.76200	0.01940

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

Atom	x	y	z
1	0.80220	0.21930	0.49720
2	0.19780	0.78070	0.50280
3	0.69780	0.28070	0.99720
4	0.30220	0.71930	0.00280

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

Atom	x	y	z
1	0.16690	0.03890	0.05800
2	0.83310	0.96110	0.94200
3	0.33310	0.46110	0.55800
4	0.66690	0.53890	0.44200

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

Atom	x	y	z
1	0.64550	0.47130	0.09200
2	0.35450	0.52870	0.90800
3	0.85450	0.02870	0.59200
4	0.14550	0.97130	0.40800

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

Atom	x	y	z
1	0.45070	0.06890	0.36780
2	0.54930	0.93110	0.63220
3	0.04930	0.43110	0.86780
4	0.95070	0.56890	0.13220

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

Atom	x	y	z
1	0.92730	0.40370	0.31320
2	0.07270	0.59630	0.68680
3	0.57270	0.09630	0.81320
4	0.42730	0.90370	0.18680

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

Atom	x	y	z
1	0.17090	0.43170	0.17100
2	0.82910	0.56830	0.82900
3	0.32910	0.06830	0.67100
4	0.67090	0.93170	0.32900

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

Atom	x	y	z
1	0.59790	0.07010	0.12730
2	0.40210	0.92990	0.87270
3	0.90210	0.42990	0.62730
4	0.09790	0.57010	0.37270

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

Atom	x	y	z
1	0.16350	0.18680	0.26360
2	0.83650	0.81320	0.73640
3	0.33650	0.31320	0.76360
4	0.66350	0.68680	0.23640

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

Atom	x	y	z
1	0.63740	0.31680	0.28680
2	0.36260	0.68320	0.71320
3	0.86260	0.18320	0.78680
4	0.13740	0.81680	0.21320

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

Atom	x	y	z
1	0.28800	0.32000	0.27500
2	0.71200	0.68000	0.72500
3	0.21200	0.18000	0.77500
4	0.78800	0.82000	0.22500

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

Atom	x	y	z
1	0.57100	0.20200	0.41900
2	0.42900	0.79800	0.58100
3	0.92900	0.29800	0.91900
4	0.07100	0.70200	0.08100

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

Atom	x	y	z
1	0.90100	0.24300	0.29100
2	0.09900	0.75700	0.70900
3	0.59900	0.25700	0.79100
4	0.40100	0.74300	0.20900

[Hide]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.24620	0.10790	0.46190	4	m_x,m_y,m_z	4.7(3)	0.0	0.0	4.70
Fe2	Fe	0.75410	0.39500	0.47080	4	m_x,m_y,m_z	-4.0(3)	0.0	0.0	4.00

[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	6

Comments:

NPD
Positional structure from an icsd entry at room temperature, except for the unit cell parameters that are taken from the report on the magnetic structure.
One of the two different forms reported for this compound (see #0.259 for the other)

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (4 possible)
1-dim primary irrep
Ferrimagnetic

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

Li3Fe2(PO4)3 (#0.258)

Li₃Fe₂(PO₄)₃ (#0.258)