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	{ 2₀₁₀ \| 0 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x,-y,z,+1	{ m₀₁₀ \| 0 }
(1/2,1/2,0) + set click here to show and hide
5	x+1/2,y+1/2,z,+1	{ 1 \| 1/2 1/2 0 }
6	-x+1/2,y+1/2,-z,+1	{ 2₀₁₀ \| 1/2 1/2 0 }
7	-x+1/2,-y+1/2,-z,+1	{ -1 \| 1/2 1/2 0 }
8	x+1/2,-y+1/2,z,+1	{ m₀₁₀ \| 1/2 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,-z,+1	2₀₁₀
3	-x,-y,-z,+1	-1
4	x,-y,z,+1	m₀₁₀

Reference: Y. Ihara, R. Hiyoshi, M. Shimohashi, K. Hayashi, R. Okuma, F. Orlandi, P. Manuel, G.J. Nilsen, Z. Hiroi, Phys. Rev. B. (2022) 106 024401
DOI: 10.1103/PhysRevB.106.024401
Atomic positions from: same reference

Parent space group (paramagnetic phase): P-3m1 (#164)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 4 K
Experiment Temperature: 1.6 K

Lattice parameters of the magnetic unit cell:
11.30350 6.52610 6.99890 90.00 90.00 90.00
Transformation from parent structure: (2a+b,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: C2/m (#12.58) (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/m.1 (5.1.12)
    [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]

Magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cu1_1	Cu	0.25000	0.25000	0.00000	1.	4	m_x,m_y,m_z	-0.18186	0.105	0.0	0.21
Cu1_2	Cu	0.00000	0.50000	0.00000	1.	2	0,m_y,0	0.0	-0.21	0.0	0.21

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
Cd1	Cd	0.00000	0.00000	0.05800	0.5	4
O1_1	O	0.09105	0.72685	0.12400	1.	8
O1_2	O	0.81790	0.00000	0.12400	1.	4
O2	O	0.66667	0.00000	0.78200	1.	4
O3_1	O	0.12300	0.63100	0.51100	0.6667	8
O3_2	O	0.75400	0.00000	0.51100	0.6667	4
O4	O	0.00000	0.00000	0.40700	0.5	4
N1	N	0.66667	0.00000	0.60400	1.	4
D1_1	D	0.10080	0.69760	0.26100	0.82	8
D1_2	D	0.79840	0.00000	0.26100	0.82	4
H1_1	H	0.10080	0.69760	0.26100	0.18	8
H1_2	H	0.79840	0.00000	0.26100	0.18	4
H2_1	H	0.03500	0.89500	0.29000	0.3333	8
H2_2	H	0.93000	0.00000	0.29000	0.3333	4

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

Positions and magnetic moments of all atoms in unit cell, with magnetic moment relations explicitly given:

Magnetic atoms:

Set of atoms in the unit cell related by symmetry with the magnetic atom Cu1_1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.25000	0.00000	m_x,m_y,m_z	-0.18186	0.10500	0.00000
2	0.75000	0.25000	0.00000	-m_x,m_y,-m_z	0.18186	0.10500	0.00000
(1/2,1/2,0) + set click here to show and hide
3	0.75000	0.75000	0.00000	m_x,m_y,m_z	-0.18186	0.10500	0.00000
4	0.25000	0.75000	0.00000	-m_x,m_y,-m_z	0.18186	0.10500	0.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Cu1_2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.00000	0,m_y,0	0.00000	-0.21000	0.00000
(1/2,1/2,0) + set click here to show and hide
2	0.50000	0.00000	0.00000	0,m_y,0	0.00000	-0.21000	0.00000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Cd1:

Atom	x	y	z
1	0.00000	0.00000	0.05800
2	0.00000	0.00000	0.94200
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.50000	0.05800
4	0.50000	0.50000	0.94200

Set of atoms in the unit cell related by symmetry with the atom O1_1:

Atom	x	y	z
1	0.09105	0.72685	0.12400
2	0.90895	0.72685	0.87600
3	0.90895	0.27315	0.87600
4	0.09105	0.27315	0.12400
(1/2,1/2,0) + set click here to show and hide
5	0.59105	0.22685	0.12400
6	0.40895	0.22685	0.87600
7	0.40895	0.77315	0.87600
8	0.59105	0.77315	0.12400

Set of atoms in the unit cell related by symmetry with the atom O1_2:

Atom	x	y	z
1	0.81790	0.00000	0.12400
2	0.18210	0.00000	0.87600
(1/2,1/2,0) + set click here to show and hide
3	0.31790	0.50000	0.12400
4	0.68210	0.50000	0.87600

Set of atoms in the unit cell related by symmetry with the atom O2:

Atom	x	y	z
1	0.66667	0.00000	0.78200
2	0.33333	0.00000	0.21800
(1/2,1/2,0) + set click here to show and hide
3	0.16667	0.50000	0.78200
4	0.83333	0.50000	0.21800

Set of atoms in the unit cell related by symmetry with the atom O3_1:

Atom	x	y	z
1	0.12300	0.63100	0.51100
2	0.87700	0.63100	0.48900
3	0.87700	0.36900	0.48900
4	0.12300	0.36900	0.51100
(1/2,1/2,0) + set click here to show and hide
5	0.62300	0.13100	0.51100
6	0.37700	0.13100	0.48900
7	0.37700	0.86900	0.48900
8	0.62300	0.86900	0.51100

Set of atoms in the unit cell related by symmetry with the atom O3_2:

Atom	x	y	z
1	0.75400	0.00000	0.51100
2	0.24600	0.00000	0.48900
(1/2,1/2,0) + set click here to show and hide
3	0.25400	0.50000	0.51100
4	0.74600	0.50000	0.48900

Set of atoms in the unit cell related by symmetry with the atom O4:

Atom	x	y	z
1	0.00000	0.00000	0.40700
2	0.00000	0.00000	0.59300
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.50000	0.40700
4	0.50000	0.50000	0.59300

Set of atoms in the unit cell related by symmetry with the atom N1:

Atom	x	y	z
1	0.66667	0.00000	0.60400
2	0.33333	0.00000	0.39600
(1/2,1/2,0) + set click here to show and hide
3	0.16667	0.50000	0.60400
4	0.83333	0.50000	0.39600

Set of atoms in the unit cell related by symmetry with the atom D1_1:

Atom	x	y	z
1	0.10080	0.69760	0.26100
2	0.89920	0.69760	0.73900
3	0.89920	0.30240	0.73900
4	0.10080	0.30240	0.26100
(1/2,1/2,0) + set click here to show and hide
5	0.60080	0.19760	0.26100
6	0.39920	0.19760	0.73900
7	0.39920	0.80240	0.73900
8	0.60080	0.80240	0.26100

Set of atoms in the unit cell related by symmetry with the atom D1_2:

Atom	x	y	z
1	0.79840	0.00000	0.26100
2	0.20160	0.00000	0.73900
(1/2,1/2,0) + set click here to show and hide
3	0.29840	0.50000	0.26100
4	0.70160	0.50000	0.73900

Set of atoms in the unit cell related by symmetry with the atom H1_1:

Atom	x	y	z
1	0.10080	0.69760	0.26100
2	0.89920	0.69760	0.73900
3	0.89920	0.30240	0.73900
4	0.10080	0.30240	0.26100
(1/2,1/2,0) + set click here to show and hide
5	0.60080	0.19760	0.26100
6	0.39920	0.19760	0.73900
7	0.39920	0.80240	0.73900
8	0.60080	0.80240	0.26100

Set of atoms in the unit cell related by symmetry with the atom H1_2:

Atom	x	y	z
1	0.79840	0.00000	0.26100
2	0.20160	0.00000	0.73900
(1/2,1/2,0) + set click here to show and hide
3	0.29840	0.50000	0.26100
4	0.70160	0.50000	0.73900

Set of atoms in the unit cell related by symmetry with the atom H2_1:

Atom	x	y	z
1	0.03500	0.89500	0.29000
2	0.96500	0.89500	0.71000
3	0.96500	0.10500	0.71000
4	0.03500	0.10500	0.29000
(1/2,1/2,0) + set click here to show and hide
5	0.53500	0.39500	0.29000
6	0.46500	0.39500	0.71000
7	0.46500	0.60500	0.71000
8	0.53500	0.60500	0.29000

Set of atoms in the unit cell related by symmetry with the atom H2_2:

Atom	x	y	z
1	0.93000	0.00000	0.29000
2	0.07000	0.00000	0.71000
(1/2,1/2,0) + set click here to show and hide
3	0.43000	0.50000	0.29000
4	0.57000	0.50000	0.71000

[Hide]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cu1_1	Cu	0.25000	0.25000	0.00000	4	m_x,m_y,m_z	-0.18186	0.105	0.0	0.21
Cu1_2	Cu	0.00000	0.50000	0.00000	2	0,m_y,0	0.0	-0.21	0.0	0.21

[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	presence
mGM3+	2	2	special	primary	3
mGM1+	1	1	special	secondary	1	no

Comments:

NPD
Positional structure from a 10K temperature determination
Structure described in the standard setting of its MSG
The monoclinic axis is along b (or symmetry equivalent directions), and therefore a FM component is possible along this direction.
Weak FM is therefore possible and it is mentioned in the paper as experimentally observed

Comments (symmetry):

1k magnetic structure
2-dim irrep along a special direction
A 1-dim secondary irrep is symmetry allowed and not present in the arrangement

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

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