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

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

Label	Atom type	x	y	z	Multiplicity
Si1	Si	0.3627(27)	0.8583(29)	0.0638(13)	4
O1	O	0.5	0	0.1636(15)	2
O2	O	0.3473(11)	0.8658(11)	0.7505(12)	4
O31	O	0.0739(17)	0.1904(17)	0.7859(30)	4
O32	O	0.1996(16)	0.9199(17)	0.1973(30)	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.16720	0.66310	0.49350	m_x,m_y,m_z	7.23000	1.14000	0.12000
2	0.83280	0.33690	0.49350	m_x,m_y,-m_z	7.23000	1.14000	-0.12000
3	0.66720	0.83690	0.50650	m_x,-m_y,-m_z	7.23000	-1.14000	-0.12000
4	0.33280	0.16310	0.50650	m_x,-m_y,m_z	7.23000	-1.14000	0.12000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,0	-4.98000	-0.20000	0.00000
2	0.50000	0.50000	0.00000	m_x,-m_y,0	-4.98000	0.20000	0.00000

Atom	x	y	z
1	0.36270	0.85830	0.06380
2	0.63730	0.14170	0.06380
3	0.86270	0.64170	0.93620
4	0.13730	0.35830	0.93620

Atom	x	y	z
1	0.50000	0.00000	0.16360
2	0.00000	0.50000	0.83640

Atom	x	y	z
1	0.34730	0.86580	0.75050
2	0.65270	0.13420	0.75050
3	0.84730	0.63420	0.24950
4	0.15270	0.36580	0.24950

Atom	x	y	z
1	0.07390	0.19040	0.78590
2	0.92610	0.80960	0.78590
3	0.57390	0.30960	0.21410
4	0.42610	0.69040	0.21410

Atom	x	y	z
1	0.19960	0.91990	0.19730
2	0.80040	0.08010	0.19730
3	0.69960	0.58010	0.80270
4	0.30040	0.41990	0.80270

Reference: Masahiro Kawamata, Maxim Avdeev, Yusuke Nambu, Phys. Rev. Lett. (2026) 137 076703
DOI: 10.1103/5ftk-7qyg
Atomic positions from: same reference

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

Transition Temperature: 10.6 K
Experiment Temperature: 3 K

Lattice parameters of the magnetic unit cell:
8.1297(5) 8.1350(4) 5.1519(1) 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\|
Eu1	Eu	0.1672(12)	0.6631(10)	0.4935(10)	4	m_x,m_y,m_z	7.23(14)	1.14(17)	0.12(315)	7.32
Mn1	Mn	0	0	0.0000(124)	2	m_x,m_y,0	-4.98(16)	-0.20(141)	0.0	4.98

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.16720	0.66310	0.49350	m_x,m_y,m_z	7.23000	1.14000	0.12000
2	0.83280	0.33690	0.49350	m_x,m_y,-m_z	7.23000	1.14000	-0.12000
3	0.66720	0.83690	0.50650	m_x,-m_y,-m_z	7.23000	-1.14000	-0.12000
4	0.33280	0.16310	0.50650	m_x,-m_y,m_z	7.23000	-1.14000	0.12000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,0	-4.98000	-0.20000	0.00000
2	0.50000	0.50000	0.00000	m_x,-m_y,0	-4.98000	0.20000	0.00000

[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	5

Comments:

NPD.
Ferrimagnetic order appears below TC = 10.6 K with propagation vector k = (0 0 0). Eu and Mn moments order simultaneously.
The selected magnetic model has Rmag = 6.45%.

Comments (symmetry):

1k commensurate magnetic structure
k-maximal magnetic symmetry
The article considers six maximal magnetic subgroups of the parent P -4 21 m space group for k = (0 0 0) and identifies P21 21' 2' (BNS 18.19) as the best-fitting model.

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

Eu2MnSi2O7 (#0.1156)

Eu₂MnSi₂O₇ (#0.1156)