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	-y,-x,-z,+1	{ 2_1-10 \| 0 }
3	y+1/2,x+1/2,-z+1/2,+1	{ 2₁₁₀ \| 1/2 1/2 1/2 }
4	-x+1/2,-y+1/2,z+1/2,+1	{ 2₀₀₁ \| 1/2 1/2 1/2 }
5	-x,-y,-z,+1	{ -1 \| 0 }
6	y,x,z,+1	{ m_1-10 \| 0 }
7	-y+1/2,-x+1/2,z+1/2,+1	{ m₁₁₀ \| 1/2 1/2 1/2 }
8	x+1/2,y+1/2,-z+1/2,+1	{ m₀₀₁ \| 1/2 1/2 1/2 }
(1/2,1/2,1/2)' + set click here to show and hide
9	x+1/2,y+1/2,z+1/2,-1	{ 1' \| 1/2 1/2 1/2 }
10	-y+1/2,-x+1/2,-z+1/2,-1	{ 2'_1-10 \| 1/2 1/2 1/2 }
11	y,x,-z,-1	{ 2'₁₁₀ \| 0 }
12	-x,-y,z,-1	{ 2'₀₀₁ \| 0 }
13	-x+1/2,-y+1/2,-z+1/2,-1	{ -1' \| 1/2 1/2 1/2 }
14	y+1/2,x+1/2,z+1/2,-1	{ m'_1-10 \| 1/2 1/2 1/2 }
15	-y,-x,z,-1	{ m'₁₁₀ \| 0 }
16	x,y,-z,-1	{ m'₀₀₁ \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-y,-x,-z,+1	2_1-10
3	y,x,-z,+1	2₁₁₀
4	-x,-y,z,+1	2₀₀₁
5	-x,-y,-z,+1	-1
6	y,x,z,+1	m_1-10
7	-y,-x,z,+1	m₁₁₀
8	x,y,-z,+1	m₀₀₁
1' + set click here to show and hide
9	x,y,z,-1	1'
10	-y,-x,-z,-1	2'_1-10
11	y,x,-z,-1	2'₁₁₀
12	-x,-y,z,-1	2'₀₀₁
13	-x,-y,-z,-1	-1'
14	y,x,z,-1	m'_1-10
15	-y,-x,z,-1	m'₁₁₀
16	x,y,-z,-1	m'₀₀₁

Label	Atom type	x	y	z	Multiplicity
B1	B	0.00000	0.00000	0.35851(10)	4
C1	C	0.00000	0.00000	0.50000	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,0	6.48000	-6.48000	0.00000
(1/2,1/2,1/2)' + set click here to show and hide
2	0.50000	0.50000	0.50000	-m_x,m_x,0	-6.48000	6.48000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.25000	m_x,m_x,0	0.00000	0.00000	0.00000
2	0.00000	0.50000	0.75000	m_x,m_x,0	0.00000	0.00000	0.00000
(1/2,1/2,1/2)' + set click here to show and hide
3	0.50000	0.00000	0.75000	-m_x,-m_x,0	0.00000	0.00000	0.00000
4	0.50000	0.00000	0.25000	-m_x,-m_x,0	0.00000	0.00000	0.00000

Atom	x	y	z
1	0.00000	0.00000	0.35851
2	0.00000	0.00000	0.64149
(1/2,1/2,1/2)' + set click here to show and hide
3	0.50000	0.50000	0.85851
4	0.50000	0.50000	0.14149

Atom	x	y	z
1	0.00000	0.00000	0.50000
(1/2,1/2,1/2)' + set click here to show and hide
2	0.50000	0.50000	0.00000

Reference: A. Sazonov, V. Hutanu, M. Meven, K. Rower, G. Roth, E. Lelievre-Berna, G. Fuchs, O. Zaharko and K. Friese, Physical Review B (2019) 100 014414.
DOI: 10.1103/physrevb.100.014414
Atomic positions from: same reference

Parent space group (paramagnetic phase): I4/mmm (#139)
Propagation vector: k1 (0, 0, 1)

Transition Temperature: 5.2 K
Experiment Temperature: 2.4 K

Lattice parameters of the magnetic unit cell:
3.51 3.51 10.52 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: C_Amca (#64.480) (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: mmm.1' (8.2.25)
    [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\|
Ho1	Ho	0.00000	0.00000	0.00000	2	m_x,-m_x,0	6.48	-6.48	0.0	9.16
Ni1	Ni	0.00000	0.50000	0.25000	4	m_x,m_x,0	0.0	0.0	0.0	0.00

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,0	6.48000	-6.48000	0.00000
(1/2,1/2,1/2)' + set click here to show and hide
2	0.50000	0.50000	0.50000	-m_x,m_x,0	-6.48000	6.48000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.25000	m_x,m_x,0	0.00000	0.00000	0.00000
2	0.00000	0.50000	0.75000	m_x,m_x,0	0.00000	0.00000	0.00000
(1/2,1/2,1/2)' + set click here to show and hide
3	0.50000	0.00000	0.75000	-m_x,-m_x,0	0.00000	0.00000	0.00000
4	0.50000	0.00000	0.25000	-m_x,-m_x,0	0.00000	0.00000	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
mM5+	2	2	special	primary	2

Comments:

NSD polarized and unpolarized
Ho moment modulus: 9.16(9)
Incommensurate magnetic phases reported above 5K
The nuclear structure is reported to have as effective space group Fmmm, through a weak orthorhombic unit cell strain, which is not quantified. This is consistent as a magnetoelastic effect of the magnetic ordering, because this Fmmm space group is the expected space group symmetry for the non-magnetic degrees of freedom resulting from the MSSG. (see also Kreyssig et al., Journal of Applied Physics 85, 6058 (1999) )
The possibility of Ni magnetic ordering was included in the refinement. No significant value obtained.
A similar model was proposed by Lynn et al. (Phys. Rev. 55, 6584 (1997)) from NPD, but with a significant smaller spin modulus: 8.62(6) at 1.7K. The spin direction was inferred in this previous study from results of macroscopic magnetization measurements.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (3 possible for Ho)
2-dim irrep active along a special direction
The propagation vector (0,0,1) is equivalent to (1,1,1), point M in the Brillouin zone.

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

HoNi2B2C (#1.292)

HoNi₂B₂C (#1.292)