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	{ m₀₁₀ \| 0 0 1/2 }
3	-x,-y,z+1/2,-1	{ 2'₀₀₁ \| 0 0 1/2 }
4	-x,y,z,-1	{ m'₁₀₀ \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,z,+1	m₀₁₀
3	-x,-y,z,-1	2'₀₀₁
4	-x,y,z,-1	m'₁₀₀

Label	Atom type	x	y	z	Occupancy	Multiplicity
Pb1	Pb	0.63069	0.03241	0.14034	1.0000	4
Pb2	Pb	0.13069	0.03241	0.14034	1.0000	4
Pb3	Pb	0.88069	0.46759	0.85966	1.0000	4
Pb4	Pb	0.38069	0.46759	0.85966	1.0000	4
W1	W	0.75000	0.49963	0.12119	1.0000	4
W2	W	0.00000	0.00037	0.87881	1.0000	2
W3	W	0.50000	0.00037	0.87881	1.0000	2
O1	O	0.62935	0.47535	0.13202	1.0000	4
O2	O	0.12935	0.47535	0.13202	1.0000	4
O3	O	0.87935	0.02465	0.86798	1.0000	4
O4	O	0.37935	0.02465	0.86798	1.0000	4
O5	O	0.75000	0.72943	0.01101	1.0000	4
O6	O	0.00000	0.77057	-0.01101	1.0000	2
O7	O	0.50000	0.77057	-0.01101	1.0000	2
O8	O	0.75000	0.26582	-0.00381	1.0000	4
O9	O	0.00000	0.23418	0.00381	1.0000	2
O10	O	0.50000	0.23418	0.00381	1.0000	2
O11	O	0.75000	0.70236	0.25246	1.0000	4
O12	O	0.00000	0.79764	0.74754	1.0000	2
O13	O	0.50000	0.79764	0.74754	1.0000	2
O14	O	0.75000	0.22847	0.23958	1.0000	4
O15	O	0.00000	0.27154	0.76042	1.0000	2
O16	O	0.50000	0.27154	0.76042	1.0000	2

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.75000	0.99400	0.86650	m_x,m_y,m_z	1.47000
2	0.75000	0.00600	0.36650	-m_x,m_y,-m_z	-1.47000
3	0.25000	0.00600	0.36650	m_x,m_y,-m_z	-1.47000
4	0.25000	0.99400	0.86650	-m_x,m_y,m_z	1.47000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50600	0.13350	0,m_y,m_z	0.00000	0.00000	-1.47000
2	0.00000	0.49400	0.63350	0,m_y,-m_z	0.00000	0.00000	1.47000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.50600	0.13350	0,m_y,m_z	0.00000	0.00000	1.47000
2	0.50000	0.49400	0.63350	0,m_y,-m_z	0.00000	0.00000	-1.47000

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.75000	0.99400	0.86650	m_x,m_y,m_z	1.47000
2	0.75000	0.00600	0.36650	-m_x,m_y,-m_z	-1.47000
3	0.25000	0.00600	0.36650	m_x,m_y,-m_z	-1.47000
4	0.25000	0.99400	0.86650	-m_x,m_y,m_z	1.47000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50600	0.13350	0,m_y,m_z	0.00000	0.00000	-1.47000
2	0.00000	0.49400	0.63350	0,m_y,-m_z	0.00000	0.00000	1.47000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.50600	0.13350	0,m_y,m_z	0.00000	0.00000	1.47000
2	0.50000	0.49400	0.63350	0,m_y,-m_z	0.00000	0.00000	-1.47000

Atom	x	y	z
1	0.63069	0.03241	0.14034
2	0.63069	0.96759	0.64034
3	0.36931	0.96759	0.64034
4	0.36931	0.03241	0.14034

Atom	x	y	z
1	0.13069	0.03241	0.14034
2	0.13069	0.96759	0.64034
3	0.86931	0.96759	0.64034
4	0.86931	0.03241	0.14034

Atom	x	y	z
1	0.88069	0.46759	0.85966
2	0.88069	0.53241	0.35966
3	0.11931	0.53241	0.35966
4	0.11931	0.46759	0.85966

Atom	x	y	z
1	0.38069	0.46759	0.85966
2	0.38069	0.53241	0.35966
3	0.61931	0.53241	0.35966
4	0.61931	0.46759	0.85966

Atom	x	y	z
1	0.75000	0.49963	0.12119
2	0.75000	0.50037	0.62119
3	0.25000	0.50037	0.62119
4	0.25000	0.49963	0.12119

Atom	x	y	z
1	0.00000	0.00037	0.87881
2	0.00000	0.99963	0.37881

Atom	x	y	z
1	0.50000	0.00037	0.87881
2	0.50000	0.99963	0.37881

Atom	x	y	z
1	0.62935	0.47535	0.13202
2	0.62935	0.52465	0.63202
3	0.37065	0.52465	0.63202
4	0.37065	0.47535	0.13202

Atom	x	y	z
1	0.12935	0.47535	0.13202
2	0.12935	0.52465	0.63202
3	0.87065	0.52465	0.63202
4	0.87065	0.47535	0.13202

Atom	x	y	z
1	0.87935	0.02465	0.86798
2	0.87935	0.97535	0.36798
3	0.12065	0.97535	0.36798
4	0.12065	0.02465	0.86798

Atom	x	y	z
1	0.37935	0.02465	0.86798
2	0.37935	0.97535	0.36798
3	0.62065	0.97535	0.36798
4	0.62065	0.02465	0.86798

Atom	x	y	z
1	0.75000	0.72943	0.01101
2	0.75000	0.27057	0.51101
3	0.25000	0.27057	0.51101
4	0.25000	0.72943	0.01101

Atom	x	y	z
1	0.00000	0.77057	0.98899
2	0.00000	0.22943	0.48899

Atom	x	y	z
1	0.50000	0.77057	0.98899
2	0.50000	0.22943	0.48899

Atom	x	y	z
1	0.75000	0.26582	0.99619
2	0.75000	0.73418	0.49619
3	0.25000	0.73418	0.49619
4	0.25000	0.26582	0.99619

Atom	x	y	z
1	0.00000	0.23418	0.00381
2	0.00000	0.76582	0.50381

Atom	x	y	z
1	0.50000	0.23418	0.00381
2	0.50000	0.76582	0.50381

Atom	x	y	z
1	0.75000	0.70236	0.25246
2	0.75000	0.29764	0.75246
3	0.25000	0.29764	0.75246
4	0.25000	0.70236	0.25246

Atom	x	y	z
1	0.00000	0.79764	0.74754
2	0.00000	0.20236	0.24754

Atom	x	y	z
1	0.50000	0.79764	0.74754
2	0.50000	0.20236	0.24754

Atom	x	y	z
1	0.75000	0.22847	0.23958
2	0.75000	0.77153	0.73958
3	0.25000	0.77153	0.73958
4	0.25000	0.22847	0.23958

Atom	x	y	z
1	0.00000	0.27154	0.76042
2	0.00000	0.72846	0.26042

Atom	x	y	z
1	0.50000	0.27154	0.76042
2	0.50000	0.72846	0.26042

Reference: F. Orlandi, L. Righi, F. Mezzadri, P. Manuel, D.D. Khalyavin, D. Delmonte, C. Pernechele, R. Cabassi, F. Bolzoni, M. Solzi and G. Calestani, Inorganic Chemistry (2016) 55 4381-4390.
DOI: 10.1021/acs.inorgchem.6b00117
Atomic positions from: same reference

Parent space group (paramagnetic phase): Pmcn (#62) (non-standard)
Transformation to a standard setting: (c,a,b;0,0,0)
    [View matrix form]
Propagation vector(s):
k1 (1/2, 0, 0)
k2 (0, 0, 0)

Transition Temperature: 9 K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
15.983600 5.742180 11.527200 90.000000 90.000000 90.000000
Transformation from parent structure: (2a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pm'c21' (#26.68) (standard setting)
    [View symmetry operations]
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	Occupancy	Multiplicity	Symmetry constraints on M	M_z	\|M\|
Mn1	Mn	0.75000	-0.00600	0.86650	0.5813	4	m_x,m_y,m_z	1.47	1.47
Mn2	Mn	0.00000	0.50600	0.13350	0.5813	2	0,m_y,m_z	-1.47	1.47
Mn3	Mn	0.50000	0.50600	0.13350	0.5813	2	0,m_y,m_z	1.47	1.47
Co1	Co	0.75000	-0.00600	0.86650	0.4187	4	m_x,m_y,m_z	1.47	1.47
Co2	Co	0.00000	0.50600	0.13350	0.4187	2	0,m_y,m_z	-1.47	1.47
Co3	Co	0.50000	0.50600	0.13350	0.4187	2	0,m_y,m_z	1.47	1.47

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.75000	0.99400	0.86650	m_x,m_y,m_z	1.47000
2	0.75000	0.00600	0.36650	-m_x,m_y,-m_z	-1.47000
3	0.25000	0.00600	0.36650	m_x,m_y,-m_z	-1.47000
4	0.25000	0.99400	0.86650	-m_x,m_y,m_z	1.47000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50600	0.13350	0,m_y,m_z	0.00000	0.00000	-1.47000
2	0.00000	0.49400	0.63350	0,m_y,-m_z	0.00000	0.00000	1.47000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.50600	0.13350	0,m_y,m_z	0.00000	0.00000	1.47000
2	0.50000	0.49400	0.63350	0,m_y,-m_z	0.00000	0.00000	-1.47000

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.75000	0.99400	0.86650	m_x,m_y,m_z	1.47000
2	0.75000	0.00600	0.36650	-m_x,m_y,-m_z	-1.47000
3	0.25000	0.00600	0.36650	m_x,m_y,-m_z	-1.47000
4	0.25000	0.99400	0.86650	-m_x,m_y,m_z	1.47000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50600	0.13350	0,m_y,m_z	0.00000	0.00000	-1.47000
2	0.00000	0.49400	0.63350	0,m_y,-m_z	0.00000	0.00000	1.47000

[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
mGM2+	1	1		primary?	4	yes
mGM4-	1	1		primary?	4	yes
mY2	2	2	special	primary	6

Comments:

Comments (symmetry):

2k magnetic structure (one the propagation vectors is k=0)
Formally only one of the two k=0 magnetic irreps is necessary for the symmetry break but
both are present in the reported model with equal weight.
irrep labels and k components with respect to the Pmcn non-standard parent setting

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

Pb2Mn0.6Co0.4WO6 (#2.17)

Pb₂Mn_0.6Co_0.4WO₆ (#2.17)