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: Lalit Yadav, Afonso Rufino, Rabindranath Bag, Matthew Ennis, Jan Alexander Koziol, Clarina dela Cruz, Alexander I. Kolesnikov, V. Ovidiu Garlea, Keith M. Taddei, David Graf, Kai Phillip Schmidt, Frederic Mila, Sara Haravifard, 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://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)