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	{ m'₀₁₀ \| 0 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
N1	N	0.07729	0.86302	0.65918	2
N2	N	0.25893	0.63698	0.34082	2
N3	N	0.43851	0.79924	0.09157	2
N4	N	0.75537	0.70076	-0.0916	2
Si1	Si	0.13133	0.81806	0.12504	2
Si2	Si	0.38125	0.68194	0.87496	2

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.62605	0.82751	0.62439	m_x,m_y,m_z	4.89100	-0.00700	0.95300
2	0.62605	0.17249	0.12439	m_x,-m_y,m_z	4.89100	0.00700	0.95300

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.87727	0.67249	0.37561	m_x,m_y,m_z	-4.89600	-0.00200	-0.96300
2	0.87727	0.32751	0.87561	m_x,-m_y,m_z	-4.89600	0.00200	-0.96300

Atom	x	y	z
1	0.07729	0.86302	0.65918
2	0.07729	0.13698	0.15918

Atom	x	y	z
1	0.25893	0.63698	0.34082
2	0.25893	0.36302	0.84082

Atom	x	y	z
1	0.43851	0.79924	0.09157
2	0.43851	0.20076	0.59157

Atom	x	y	z
1	0.75537	0.70076	0.90840
2	0.75537	0.29924	0.40840

Atom	x	y	z
1	0.13133	0.81806	0.12504
2	0.13133	0.18194	0.62504

Atom	x	y	z
1	0.38125	0.68194	0.87496
2	0.38125	0.31806	0.37496

Reference: Linus Kautzsch, Alexandru B. Georgescu, Danilo Puggioni, Greggory Kent, Keith M. Taddei, Aiden Reilly, Ram Seshadri, James M. Rondinelli, Stephen D. Wilson, PHYSICAL REVIEW MATERIALS (2023) 7 104406
DOI: 10.1103/PhysRevMaterials.7.104406
Atomic positions from: same reference

Parent space group (paramagnetic phase): Pna2₁ (#33)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 433 K
Experiment Temperature: 60 K

Lattice parameters of the magnetic unit cell:
5.07489 5.26769 8.25693 90.0000 127.863 90.0000
Transformation from parent structure: (c,a,b-c;1/4,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pc' (#7.26) (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: m' (4.3.11)
    [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\|
Mn1	Mn	0.62605	0.82751	0.62439	2	m_x,m_y,m_z	4.891	-0.007	0.953	4.37
Mn2	Mn	0.87727	0.67249	0.37561	2	m_x,m_y,m_z	-4.896	-0.002	-0.963	4.37

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.62605	0.82751	0.62439	m_x,m_y,m_z	4.89100	-0.00700	0.95300
2	0.62605	0.17249	0.12439	m_x,-m_y,m_z	4.89100	0.00700	0.95300

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.87727	0.67249	0.37561	m_x,m_y,m_z	-4.89600	-0.00200	-0.96300
2	0.87727	0.32751	0.87561	m_x,-m_y,m_z	-4.89600	0.00200	-0.96300

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM4	1	1	primary	3
mGM2	1	1	primary	3

Comments:

NPD
FM on the plane xz in the MSG setting

Comments (symmetry):

1k magnetic structure
two primary 1-dim irreps

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

MnSiN2 (#0.1067)

MnSiN₂ (#0.1067)