MAGNDATA - Collection of Magnetic Structures

MAGNDATA

Collection of Magnetic Structures

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

working...

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+1/2,-z,+1	{ 2₀₁₀ \| 0 1/2 0 }
3	-x+1/2,y+1/2,z+1/2,-1	{ m'₁₀₀ \| 1/2 1/2 1/2 }
4	x+1/2,y,-z+1/2,-1	{ m'₀₀₁ \| 1/2 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,-z,+1	2₀₁₀
3	-x,y,z,-1	m'₁₀₀
4	x,y,-z,-1	m'₀₀₁

Label	Atom type	x	y	z	Multiplicity
Sr1	Sr	0.11390	0.25000	0.72500	4
Sb1	Sb	0.00160	0.25000	0.21830	4
Sb2	Sb	0.32300	0.25000	0.72400	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.25000	0.25000	0.22509	m_x,m_y,m_z	3.77000	0.20000
2	0.75000	0.75000	0.77491	-m_x,m_y,-m_z	-3.77000	0.20000
3	0.25000	0.75000	0.72509	-m_x,m_y,m_z	-3.77000	0.20000
4	0.75000	0.25000	0.27491	m_x,m_y,-m_z	3.77000	0.20000

Atom	x	y	z
1	0.11390	0.25000	0.72500
2	0.88610	0.75000	0.27500
3	0.38610	0.75000	0.22500
4	0.61390	0.25000	0.77500

Atom	x	y	z
1	0.00160	0.25000	0.21830
2	0.99840	0.75000	0.78170
3	0.49840	0.75000	0.71830
4	0.50160	0.25000	0.28170

Atom	x	y	z
1	0.32300	0.25000	0.72400
2	0.67700	0.75000	0.27600
3	0.17700	0.75000	0.22400
4	0.82300	0.25000	0.77600

Reference: J. Y. Liu, J. Hu, Q. Zhang, D. Graf, H. B. Cao, S. M. A. Radmanesh, D. J. Adams, Y. L. Zhu, G. F. Cheng, X. Liu, W. A. Phelan, J. Wei, M. Jaime, F. Balakirev, D. A. Tennant, J. F. DiTusa, I. Chiorescu, L. Spinu, Z. Q. Mao, NATURE MATERIALS (2017) 16 905 - 911
DOI: 10.1038/NMAT4953
Atomic positions from: same reference

Parent space group (paramagnetic phase): Pnma (#62)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 304 K
Experiment Temperature: 5 K

Lattice parameters of the magnetic unit cell:
23.01100 4.38400 4.43400 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pn'a'2₁ (#33.148) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,-c,b;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: m'm'2 (7.4.23)
    [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	0.25000	0.25000	0.22509	4	m_x,m_y,m_z	3.77(9)	0.2	0.0	3.78

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.25000	0.25000	0.22509	m_x,m_y,m_z	3.77000	0.20000
2	0.75000	0.75000	0.77491	-m_x,m_y,-m_z	-3.77000	0.20000
3	0.25000	0.75000	0.72509	-m_x,m_y,m_z	-3.77000	0.20000
4	0.75000	0.25000	0.27491	m_x,m_y,-m_z	3.77000	0.20000

[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	1
mGM1-	1	1	primary	2

Comments:

NSD
Position structure from a determination at 315K. The material has some Sr and Mn deficiencies, which are not specified and are not included in the model of the magnetic structure.
FM and polar along b in the parent setting.
The FM component along b is not determined from diffraction data, but inferred from macroscopic measurements.
Above 304K up to 565K only the FM order along b is observed (see #0.767)

Comments (symmetry):

1k magnetic structure
Two 1-dim irreps involved as primary irreps: two order parameters

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

SrMnSb2 (#0.768)

SrMnSb₂ (#0.768)