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,+1	{ 2₀₀₁ \| 0 0 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x,y,-z+1/2,+1	{ m₀₀₁ \| 0 0 1/2 }
5	y,x,-z,-1	{ 2'₁₁₀ \| 0 }
6	-y,-x,-z+1/2,-1	{ 2'_1-10 \| 0 0 1/2 }
7	-y,-x,z,-1	{ m'₁₁₀ \| 0 }
8	y,x,z+1/2,-1	{ m'_1-10 \| 0 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁
3	-x,-y,-z,+1	-1
4	x,y,-z,+1	m₀₀₁
5	y,x,-z,-1	2'₁₁₀
6	-y,-x,-z,-1	2'_1-10
7	-y,-x,z,-1	m'₁₁₀
8	y,x,z,-1	m'_1-10

Label	Atom type	x	y	z	Multiplicity
Cd1	Cd	0.33333	0.66667	0.12697	4
Cd2	Cd	0.33333	0.66667	0.75000	2
P1	P	0.33333	0.66667	0.57733	4
P2	P	0.33333	0.66667	0.25000	2

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,-m_x,m_z	0.41000	-0.41000	0.00000
2	0.00000	0.00000	0.50000	-m_x,m_x,m_z	-0.41000	0.41000	0.00000

Atom	x	y	z
1	0.33333	0.66667	0.12697
2	0.66667	0.33333	0.62697
3	0.66667	0.33333	0.87303
4	0.33333	0.66667	0.37303

Atom	x	y	z
1	0.33333	0.66667	0.75000
2	0.66667	0.33333	0.25000

Atom	x	y	z
1	0.33333	0.66667	0.57733
2	0.66667	0.33333	0.07733
3	0.66667	0.33333	0.42267
4	0.33333	0.66667	0.92267

Atom	x	y	z
1	0.33333	0.66667	0.25000
2	0.66667	0.33333	0.75000

Reference: Juan R. Chamorro, Steven J. Gomez Alvarado, Dibyata Rout, Sarah Schwarz, Allen Scheie, Ganesh Pokharel, Alexander I. Kolesnikov, Lukas Keller, Stephen D. Wilson, PHYSICAL REVIEW MATERIALS (104414) 9 . - .
DOI: 10.1103/2dcv-nkz7
Atomic positions from: Chamorro et al., PHYSICAL REVIEW MATERIALS 7, 094402 (2023); DOI:10.1103/PhysRevMaterials.7.094402

Parent space group (paramagnetic phase): P6₃/mmc (#194)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 0.34 K
Experiment Temperature: 0.07 K

Lattice parameters of the magnetic unit cell:
4.26040 4.26040 20.91680 90.00 90.00 120.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Cm'c'm (#63.462) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a+b,-a+b,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: m'm'm (8.4.27)
    [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\|
Nd1	Nd	0.00000	0.00000	0.00000	2	m_x,-m_x,m_z	0.41	-0.41	0.0	0.71

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,-m_x,m_z	0.41000	-0.41000	0.00000
2	0.00000	0.00000	0.50000	-m_x,m_x,m_z	-0.41000	0.41000	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	2

Comments:

NPD
Position structure from a determination at 300K retrieved from another reference

Comments (symmetry):

1k magnetic structure
2-dim irrep along a special direction
FM along c

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

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

NdCd3P3 (#0.1137)

NdCd₃P₃ (#0.1137)