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	{ 2₁₀₀ \| 1/2 1/2 0 }
3	-x+1/2,y+1/2,-z,-1	{ 2'₀₁₀ \| 1/2 1/2 0 }
4	-x,-y,z,-1	{ 2'₀₀₁ \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,-z,+1	2₁₀₀
3	-x,y,-z,-1	2'₀₁₀
4	-x,-y,z,-1	2'₀₀₁

Label	Atom type	x	y	z	Multiplicity
Be1	Be	0.13400	0.63400	0.94000	4
Ge1	Ge	0.00000	0.00000	0.00000	2
O1	O	0.00000	0.50000	0.81200	2
O2	O	0.14500	0.64500	0.28000	4
O3_1	O	0.08600	0.82500	0.79000	4
O3_2	O	0.82500	0.91400	0.21000	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33977	0.84176	0.50812	m_x,m_y,m_z	-2.03000	-2.03000	6.44000
2	0.83977	0.65824	0.49188	m_x,-m_y,-m_z	-2.03000	2.03000	-6.44000
3	0.16023	0.34176	0.49188	m_x,-m_y,m_z	-2.03000	2.03000	6.44000
4	0.66023	0.15824	0.50812	m_x,m_y,-m_z	-2.03000	-2.03000	-6.44000

Atom	x	y	z
1	0.13400	0.63400	0.94000
2	0.63400	0.86600	0.06000
3	0.36600	0.13400	0.06000
4	0.86600	0.36600	0.94000

Atom	x	y	z
1	0.00000	0.00000	0.00000
2	0.50000	0.50000	0.00000

Atom	x	y	z
1	0.00000	0.50000	0.81200
2	0.50000	0.00000	0.18800

Atom	x	y	z
1	0.14500	0.64500	0.28000
2	0.64500	0.85500	0.72000
3	0.35500	0.14500	0.72000
4	0.85500	0.35500	0.28000

Atom	x	y	z
1	0.08600	0.82500	0.79000
2	0.58600	0.67500	0.21000
3	0.41400	0.32500	0.21000
4	0.91400	0.17500	0.79000

Atom	x	y	z
1	0.82500	0.91400	0.21000
2	0.32500	0.58600	0.79000
3	0.67500	0.41400	0.79000
4	0.17500	0.08600	0.21000

Reference: ?, PHYSICAL REVIEW X (2025) 15 041045
DOI: 10.1103/9ynf-xx1t
Atomic positions from: ICSD #111784

Parent space group (paramagnetic phase): P-42₁m (#113)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 0.9 K
Experiment Temperature: 0.3 K

Lattice parameters of the magnetic unit cell:
7.377 7.377 4.777 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2₁2₁'2' (#18.19) (standard setting)
    [View symmetry operations]
Transformation to a standard setting: (a,b,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2'2'2 (6.3.19)
    [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\|
Er1	Er	0.33977	0.84176	0.50812	4	m_x,m_y,m_z	-2.03	-2.03	6.44	7.05

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33977	0.84176	0.50812	m_x,m_y,m_z	-2.03000	-2.03000	6.44000
2	0.83977	0.65824	0.49188	m_x,-m_y,-m_z	-2.03000	2.03000	-6.44000
3	0.16023	0.34176	0.49188	m_x,-m_y,m_z	-2.03000	2.03000	6.44000
4	0.66023	0.15824	0.50812	m_x,m_y,-m_z	-2.03000	-2.03000	-6.44000

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

Active Irreps:

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mGM5	2	2	special	primary	3

Comments:

NPD
Position structure is not provided, except for the Er atoms and the cell paramters. The rest is completed here from a model at room temperature retrieved from the ICSD.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep

Bilbao Crystallographic Server
https://www.cryst.ehu.es

For comments, please mail to
administrador.bcs@ehu.eus

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

Er2Be2GeO7 (#0.1129)

Er₂Be₂GeO₇ (#0.1129)