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+1/2,x,z+1/2,+1	{ 4⁺₀₀₁ \| 1/2 0 1/2 }
3	y,-x+1/2,z+1/2,+1	{ 4^-₀₀₁ \| 0 1/2 1/2 }
4	-x+1/2,-y+1/2,z,+1	{ 2₀₀₁ \| 1/2 1/2 0 }
5	-x,-y,-z,+1	{ -1 \| 0 }
6	y+1/2,-x,-z+1/2,+1	{ -4⁺₀₀₁ \| 1/2 0 1/2 }
7	-y,x+1/2,-z+1/2,+1	{ -4^-₀₀₁ \| 0 1/2 1/2 }
8	x+1/2,y+1/2,-z,+1	{ m₀₀₁ \| 1/2 1/2 0 }
9	x+1/2,-y,-z+1/2,-1	{ 2'₁₀₀ \| 1/2 0 1/2 }
10	-x,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 0 1/2 1/2 }
11	y+1/2,x+1/2,-z,-1	{ 2'₁₁₀ \| 1/2 1/2 0 }
12	-y,-x,-z,-1	{ 2'_1-10 \| 0 }
13	-x+1/2,y,z+1/2,-1	{ m'₁₀₀ \| 1/2 0 1/2 }
14	x,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 0 1/2 1/2 }
15	-y+1/2,-x+1/2,z,-1	{ m'₁₁₀ \| 1/2 1/2 0 }
16	y,x,z,-1	{ m'_1-10 \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-y,x,z,+1	4⁺₀₀₁
3	y,-x,z,+1	4^-₀₀₁
4	-x,-y,z,+1	2₀₀₁
5	-x,-y,-z,+1	-1
6	y,-x,-z,+1	-4⁺₀₀₁
7	-y,x,-z,+1	-4^-₀₀₁
8	x,y,-z,+1	m₀₀₁
9	x,-y,-z,-1	2'₁₀₀
10	-x,y,-z,-1	2'₀₁₀
11	y,x,-z,-1	2'₁₁₀
12	-y,-x,-z,-1	2'_1-10
13	-x,y,z,-1	m'₁₀₀
14	x,-y,z,-1	m'₀₁₀
15	-y,-x,z,-1	m'₁₁₀
16	y,x,z,-1	m'_1-10

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Nd1	Nd	0.98731	0.98731	0.36104	1.	8	m_x,m_x,m_z	1.15(3)	1.15	0.0	1.63
Ni1	Ni	0.00000	0.00000	0.00000	1.	4	m_x,m_x,m_z	0.81(5)	0.81	0.0	1.15

Label	Atom type	x	y	z	Occupancy	Multiplicity
O1	O	0.25000	0.25000	0.97660	1.021	4
O2	O	0.04730	0.04730	0.17790	1.011	8
O3	O	0.75000	0.25000	0.00000	0.966	4
O4	O	0.75000	0.25000	0.75000	0.11	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.98731	0.98731	0.36104	m_x,m_x,m_z	1.15000	1.15000
2	0.51269	0.98731	0.86104	-m_x,m_x,m_z	-1.15000	1.15000
3	0.98731	0.51269	0.86104	m_x,-m_x,m_z	1.15000	-1.15000
4	0.51269	0.51269	0.36104	-m_x,-m_x,m_z	-1.15000	-1.15000
5	0.01269	0.01269	0.63896	m_x,m_x,m_z	1.15000	1.15000
6	0.48731	0.01269	0.13896	-m_x,m_x,m_z	-1.15000	1.15000
7	0.01269	0.48731	0.13896	m_x,-m_x,m_z	1.15000	-1.15000
8	0.48731	0.48731	0.63896	-m_x,-m_x,m_z	-1.15000	-1.15000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.00000	0.00000	0.00000	m_x,m_x,m_z	0.81000	0.81000
2	0.50000	0.00000	0.50000	-m_x,m_x,m_z	-0.81000	0.81000
3	0.00000	0.50000	0.50000	m_x,-m_x,m_z	0.81000	-0.81000
4	0.50000	0.50000	0.00000	-m_x,-m_x,m_z	-0.81000	-0.81000

Atom	x	y	z
1	0.25000	0.25000	0.97660
2	0.25000	0.25000	0.47660
3	0.75000	0.75000	0.02340
4	0.75000	0.75000	0.52340

Atom	x	y	z
1	0.04730	0.04730	0.17790
2	0.45270	0.04730	0.67790
3	0.04730	0.45270	0.67790
4	0.45270	0.45270	0.17790
5	0.95270	0.95270	0.82210
6	0.54730	0.95270	0.32210
7	0.95270	0.54730	0.32210
8	0.54730	0.54730	0.82210

Atom	x	y	z
1	0.75000	0.25000	0.00000
2	0.25000	0.75000	0.50000
3	0.25000	0.75000	0.00000
4	0.75000	0.25000	0.50000

Atom	x	y	z
1	0.75000	0.25000	0.75000
2	0.25000	0.75000	0.25000
3	0.25000	0.75000	0.75000
4	0.75000	0.25000	0.25000

Reference: S.R. Maity, M. Ceretti, L. Keller, J. Schefer, T. Shang, E. Pomjakushina, M. Meven, D. Sheptyakov, A. Cervellino and W. Paulus, Physical Review Materials (2019) 3 083604.
DOI: 10.1103/physrevmaterials.3.083604
Atomic positions from: same reference

Parent space group (paramagnetic phase): P4₂/ncm (#138)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 53 K
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
5.45870 5.45870 12.15380 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P4₂/nc'm' (#138.525) (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: 4/mm'm' (15.6.58)
    [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\|
Nd1	Nd	0.98731	0.98731	0.36104	8	m_x,m_x,m_z	1.15(3)	1.15	0.0	1.63
Ni1	Ni	0.00000	0.00000	0.00000	4	m_x,m_x,m_z	0.81(5)	0.81	0.0	1.15

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.98731	0.98731	0.36104	m_x,m_x,m_z	1.15000	1.15000
2	0.51269	0.98731	0.86104	-m_x,m_x,m_z	-1.15000	1.15000
3	0.98731	0.51269	0.86104	m_x,-m_x,m_z	1.15000	-1.15000
4	0.51269	0.51269	0.36104	-m_x,-m_x,m_z	-1.15000	-1.15000
5	0.01269	0.01269	0.63896	m_x,m_x,m_z	1.15000	1.15000
6	0.48731	0.01269	0.13896	-m_x,m_x,m_z	-1.15000	1.15000
7	0.01269	0.48731	0.13896	m_x,-m_x,m_z	1.15000	-1.15000
8	0.48731	0.48731	0.63896	-m_x,-m_x,m_z	-1.15000	-1.15000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.00000	0.00000	0.00000	m_x,m_x,m_z	0.81000	0.81000
2	0.50000	0.00000	0.50000	-m_x,m_x,m_z	-0.81000	0.81000
3	0.00000	0.50000	0.50000	m_x,-m_x,m_z	0.81000	-0.81000
4	0.50000	0.50000	0.00000	-m_x,-m_x,m_z	-0.81000	-0.81000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM3+	1	1	primary	2

Comments:

NSD
Nd spins only order below 10K
Below 30K an incommensurate phase emerges and coexists at 2K with this one.
Occupation factors have been re-interpreted. The interpretation may be wrong.
Some occupation factors are larger than 1
The Figure of the structure in the reference (Figure 6b) is not fully consistent with the table of the supplemental material. The Table has been assumed to be the correct one.
Figure 6b seems to include an origin choice which implies a non-standard setting for the reported MSG and opposite relative signs of the Nd and Ni spins.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (6 possible)
1-dim irrep active
The propagation vector (1,0,0) reported in the reference is equivalent to (0,0,0), and this latter is the one listed here.

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

Nd2NiO4.11 (#0.247)

Nd₂NiO_4.11 (#0.247)