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+1/2,y,-z+1/2,+1	{ m₀₀₁ \| 1/2 0 1/2 }
3	x+1/2,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 1/2 1/2 1/2 }
4	x,-y+1/2,z,-1	{ m'₀₁₀ \| 0 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,y,-z,+1	m₀₀₁
3	x,-y,-z,-1	2'₁₀₀
4	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
Mo1_1	Mo	0.26570	0.25000	0.16960	2
Mo1_2	Mo	0.23430	0.75000	0.66960	2
Mo2_1	Mo	0.34530	0.25000	0.88850	2
Mo2_2	Mo	0.15470	0.75000	0.38850	2
O1_1	O	0.41250	0.25000	0.51590	2
O1_2	O	0.08750	0.75000	0.01590	2
O2_1	O	0.29250	0.25000	0.77150	2
O2_2	O	0.20750	0.75000	0.27150	2
O3_1	O	0.06900	0.25000	0.59690	2
O3_2	O	0.43100	0.75000	0.09690	2
O4_1	O	0.24810	0.96360	0.43970	4
O4_2	O	0.25190	0.03640	0.93970	4
O5_1	O	0.14100	0.03690	0.13730	4
O5_2	O	0.35900	0.96310	0.63730	4
O6_1	O	0.30290	0.25000	0.28570	2
O6_2	O	0.19710	0.75000	0.78570	2
O7_1	O	0.46920	0.25000	0.11030	2
O7_2	O	0.03080	0.75000	0.61030	2

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	0.08500
2	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-0.08500
3	0.50000	0.50000	0.50000	-m_x,m_y,m_z	-0.08500
4	0.00000	0.50000	0.00000	m_x,-m_y,m_z	0.08500

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33800	0.25000	0.64300	m_x,0,m_z	0.55500	0.00000	0.28300
2	0.83800	0.25000	0.85700	-m_x,0,m_z	-0.55500	0.00000	0.28300

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.16200	0.75000	0.14300	m_x,0,m_z	0.55500	0.00000	-0.28300
2	0.66200	0.75000	0.35700	-m_x,0,m_z	-0.55500	0.00000	-0.28300

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.20640	0.25000	0.43730	m_x,0,m_z	0.55500	0.00000	0.28300
2	0.70640	0.25000	0.06270	-m_x,0,m_z	-0.55500	0.00000	0.28300

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.29360	0.75000	0.93730	m_x,0,m_z	0.55500	0.00000	-0.28300
2	0.79360	0.75000	0.56270	-m_x,0,m_z	-0.55500	0.00000	-0.28300

Atom	x	y	z
1	0.26570	0.25000	0.16960
2	0.76570	0.25000	0.33040

Atom	x	y	z
1	0.23430	0.75000	0.66960
2	0.73430	0.75000	0.83040

Atom	x	y	z
1	0.34530	0.25000	0.88850
2	0.84530	0.25000	0.61150

Atom	x	y	z
1	0.15470	0.75000	0.38850
2	0.65470	0.75000	0.11150

Atom	x	y	z
1	0.41250	0.25000	0.51590
2	0.91250	0.25000	0.98410

Atom	x	y	z
1	0.08750	0.75000	0.01590
2	0.58750	0.75000	0.48410

Atom	x	y	z
1	0.29250	0.25000	0.77150
2	0.79250	0.25000	0.72850

Atom	x	y	z
1	0.20750	0.75000	0.27150
2	0.70750	0.75000	0.22850

Atom	x	y	z
1	0.06900	0.25000	0.59690
2	0.56900	0.25000	0.90310

Atom	x	y	z
1	0.43100	0.75000	0.09690
2	0.93100	0.75000	0.40310

Atom	x	y	z
1	0.24810	0.96360	0.43970
2	0.74810	0.96360	0.06030
3	0.74810	0.53640	0.06030
4	0.24810	0.53640	0.43970

Atom	x	y	z
1	0.25190	0.03640	0.93970
2	0.75190	0.03640	0.56030
3	0.75190	0.46360	0.56030
4	0.25190	0.46360	0.93970

Atom	x	y	z
1	0.14100	0.03690	0.13730
2	0.64100	0.03690	0.36270
3	0.64100	0.46310	0.36270
4	0.14100	0.46310	0.13730

Atom	x	y	z
1	0.35900	0.96310	0.63730
2	0.85900	0.96310	0.86270
3	0.85900	0.53690	0.86270
4	0.35900	0.53690	0.63730

Atom	x	y	z
1	0.30290	0.25000	0.28570
2	0.80290	0.25000	0.21430

Atom	x	y	z
1	0.19710	0.75000	0.78570
2	0.69710	0.75000	0.71430

Atom	x	y	z
1	0.46920	0.25000	0.11030
2	0.96920	0.25000	0.38970

Atom	x	y	z
1	0.03080	0.75000	0.61030
2	0.53080	0.75000	0.88970

Reference: M. Hase, H. Kuroe, V.Y. Pomjakushin, L. Keller, R. Tamura, N. Terada, Y. Matsushita, A. Donni and T. Sekine, Physical Review B (2015) 92.
DOI: 10.1103/physrevb.92.054425
Atomic positions from: same reference

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

Transition Temperature: 7.9 K
Experiment Temperature: 1.6 K

Lattice parameters of the magnetic unit cell:
7.62900 6.87600 14.57300 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pm'c2₁' (#26.68) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (-b,-c,a;0,1/4,1/4)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: m'm2' (7.3.22)
    [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_z	\|M\|
Cu1	Cu	0.00000	0.00000	0.00000	4	m_x,m_y,m_z	0.085	0.0	0.09
Cu2_1	Cu	0.33800	0.25000	0.64300	2	m_x,0,m_z	0.555	0.283	0.62
Cu2_2	Cu	0.16200	0.75000	0.14300	2	m_x,0,m_z	0.555	-0.283	0.62
Cu3_1	Cu	0.20640	0.25000	0.43730	2	m_x,0,m_z	0.555	0.283	0.62
Cu3_2	Cu	0.29360	0.75000	0.93730	2	m_x,0,m_z	0.555	-0.283	0.62

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	0.08500
2	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-0.08500
3	0.50000	0.50000	0.50000	-m_x,m_y,m_z	-0.08500
4	0.00000	0.50000	0.00000	m_x,-m_y,m_z	0.08500

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33800	0.25000	0.64300	m_x,0,m_z	0.55500	0.00000	0.28300
2	0.83800	0.25000	0.85700	-m_x,0,m_z	-0.55500	0.00000	0.28300

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.16200	0.75000	0.14300	m_x,0,m_z	0.55500	0.00000	-0.28300
2	0.66200	0.75000	0.35700	-m_x,0,m_z	-0.55500	0.00000	-0.28300

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.20640	0.25000	0.43730	m_x,0,m_z	0.55500	0.00000	0.28300
2	0.70640	0.25000	0.06270	-m_x,0,m_z	-0.55500	0.00000	0.28300

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.29360	0.75000	0.93730	m_x,0,m_z	0.55500	0.00000	-0.28300
2	0.79360	0.75000	0.56270	-m_x,0,m_z	-0.55500	0.00000	-0.28300

[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	4
mGM2+	1	1	primary	7

Comments:

NPD
Another structural model with different symmetry has been earlier reported (see entry #1.29).
This reference also reports a P2_1/m' model and another one with symmetry Pn2_1a. We take here the model with the symmetry (P2_1'm'a in the parent setting) that seems to be more consistent with the properties reported for the phase (weak FM along c). However, reported ferroectricity is not consistent with the a polarity direction of this model or with the other models.

Comments (symmetry):

1k magnetic structure
Two 1-dim irreps active. mGM4- for Cu2 and Cu3 and mGM2+ for Cu1.
Linear Magnetoelectric (alpha13 and alpha31).
The correlation of the split Cu2 and Cu3 sites comes from the absence of mGM2+ modes for these atoms.

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

Cu3Mo2O9 (#0.130)

Cu₃Mo₂O₉ (#0.130)