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	{ 2₁₀₀ \| 1/2 1/2 1/2 }
3	-x,y+1/2,-z,+1	{ 2₀₁₀ \| 0 1/2 0 }
4	-x+1/2,-y,z+1/2,+1	{ 2₀₀₁ \| 1/2 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
1	x,-y,-z,+1	2₁₀₀
2	-x,y,-z,+1	2₀₁₀
3	-x,-y,z,+1	2₀₀₁

Label	Atom type	x	y	z	Multiplicity
P1	P	0.09390	0.25000	0.39500	4
O1	O	0.12150	0.25000	0.70890	4
O2	O	0.43910	0.25000	0.15950	4
O3	O	0.16600	0.04490	0.24980	4
O3_1	O	0.83400	0.95510	0.75020	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.27550	0.25000	0.94820	m_x,m_y,m_z	4.06000	0.90000
2	0.77550	0.25000	0.55180	m_x,-m_y,-m_z	4.06000	-0.90000
3	0.72450	0.75000	0.05180	-m_x,m_y,-m_z	-4.06000	0.90000
4	0.22450	0.75000	0.44820	-m_x,-m_y,m_z	-4.06000	-0.90000

Atom	x	y	z
1	0.09390	0.25000	0.39500
2	0.59390	0.25000	0.10500
3	0.90610	0.75000	0.60500
4	0.40610	0.75000	0.89500

Atom	x	y	z
1	0.12150	0.25000	0.70890
2	0.62150	0.25000	0.79110
3	0.87850	0.75000	0.29110
4	0.37850	0.75000	0.20890

Atom	x	y	z
1	0.43910	0.25000	0.15950
2	0.93910	0.25000	0.34050
3	0.56090	0.75000	0.84050
4	0.06090	0.75000	0.65950

Atom	x	y	z
1	0.16600	0.04490	0.24980
2	0.66600	0.45510	0.25020
3	0.83400	0.54490	0.75020
4	0.33400	0.95510	0.74980

Atom	x	y	z
1	0.83400	0.95510	0.75020
2	0.33400	0.54490	0.74980
3	0.16600	0.45510	0.24980
4	0.66600	0.04490	0.25020

Reference: G. Rousse, J. Rodriguez-Carvajal, S. Patoux and C. Masquelier, Chemistry of Materials (2003) 15 4082-4090.
DOI: 10.1021/cm0300462
Atomic positions from: same reference

Parent space group (paramagnetic phase): Pnma (#62)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 125 K
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
9.75990 5.75190 4.75600 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2₁2₁2₁ (#19.25) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,b,c;0,1/2,3/4)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 222.1 (6.1.17)
    [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	0.27550	0.25000	0.94820	4	m_x,m_y,m_z	4.06	0.9	0.0	4.16

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.27550	0.25000	0.94820	m_x,m_y,m_z	4.06000	0.90000
2	0.77550	0.25000	0.55180	m_x,-m_y,-m_z	4.06000	-0.90000
3	0.72450	0.75000	0.05180	-m_x,m_y,-m_z	-4.06000	0.90000
4	0.22450	0.75000	0.44820	-m_x,-m_y,m_z	-4.06000	-0.90000

[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
mGM1+	1	1	primary

Comments:

Comments (symmetry):

1k magnetic structure
two 1-dim irreps active as primary
mGM1- : Pn'm'a'
mGM1+ : Pnma
mGM1- : Fe1 (mx, 0, mz)
mGM1+ : Fe1 (0, my, 0)

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

FePO4 (#0.17)

FePO₄ (#0.17)