MAGNDATA - Collection of Magnetic Structures

Magnetic structure with only magnetic atoms

Reference: M. Geers, O. Fabelo, M. J. Cliffeb, L. Canadillas-Delgado, IUCrJ (2024) 11 910 - 920
DOI: 10.1107/S2052252524008583
Atomic positions from: same reference

Parent space group (paramagnetic phase): Pnma (#62)
Propagation vector: k1 (0.000000, 0.000000, 0.124900)

Transition Temperature: 22.5 K
Experiment Temperature: 2 K

Wave vectors table:

label	Wave vector	k1 coefficient
1	(0, 0, 0.1249)	1
2	(0, 0, 0.2498)	2

N	(x,y,z)	Seitz notation
1	x1,x2,x3,x4,+1	{ 1 \| 0 }
2	-x1+1/2,-x2,x3+1/2,x4+1/2,-1	{ 2'₀₀₁ \| 1/2 0 1/2 1/2 }
3	-x1,x2+1/2,-x3,-x4+1/2,+1	{ 2₀₁₀ \| 0 1/2 0 1/2 }
4	x1+1/2,-x2+1/2,-x3+1/2,-x4,-1	{ 2'₁₀₀ \| 1/2 1/2 1/2 0 }
5	-x1,-x2,-x3,-x4,+1	{ -1 \| 0 }
6	x1+1/2,x2,-x3+1/2,-x4+1/2,-1	{ m'₀₀₁ \| 1/2 0 1/2 1/2 }
7	x1,-x2+1/2,x3,x4+1/2,+1	{ m₀₁₀ \| 0 1/2 0 1/2 }
8	-x1+1/2,x2+1/2,x3+1/2,x4,-1	{ m'₁₀₀ \| 1/2 1/2 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,-1	2'₀₀₁
3	-x,y,-z,+1	2₀₁₀
4	x,-y,-z,-1	2'₁₀₀
5	-x,-y,-z,+1	-1
6	x,y,-z,-1	m'₀₀₁
7	x,-y,z,+1	m₀₁₀
8	-x,y,z,-1	m'₁₀₀

Lattice parameters of the basic unit cell:
8.2010(3) 11.5747(8) 8.1144(3) 90 90 90
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

Magnetic Superspace Group: Pn'ma'(00γ)0s0
    [View symmetry operations]

Magnetic Point Group: m'm'm (8.4.27)
    [View symmetry operations]
Symmetry-adapted form of material tensors via

Average positions, magnetic moments and magnetic modulations 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]
     [Show all the atoms]

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_0x	M_0y	M_0z	\|M\|
Co1	Co	0.5	0.5	1	0.526	5	m_x,m_y,m_z	0.71(17)	-0.6(2)	2.33(8)	2.51
Ni1	Ni	0.5	0.5	1	0.474	5	m_x,m_y,m_z	0.71(17)	-0.6(2)	2.33(8)	2.51

Label	Atom type	x	y	z	Occupancy	Multiplicity
N1	N	0.5853(2)	0.75	0.5299(2)	1	4
C1	C	0.4118(3)	0.75	0.4756(3)	1	4
C2	C	0.27933(18)	0.47064(13)	0.72138(18)	1	8
C3	C	0.5096(2)	0.75	0.9449(2)	1	4
O1	O	0.40343(19)	0.42964(14)	0.7869(2)	1	8
O2	O	0.2263(2)	0.44097(13)	0.5818(2)	1	8
O3	O	0.5239(2)	0.65484(15)	0.87344(17)	1	8
H1	H	0.5878(6)	0.75	0.6560(6)	1	4
H2	H	0.6460(4)	0.8214(3)	0.4878(4)	1	8
H3	H	0.4079(6)	0.75	0.3423(7)	1	4
H4	H	0.3523(4)	0.8259(3)	0.5213(6)	1	8
H5	H	0.2098(5)	0.5362(4)	0.7869(4)	1	8
H6	H	0.4834(7)	0.75	1.0777(7)	1	4

Atom	Magnetic moment Fourier Cos coeffs						Magnetic moment Fourier Sin coeffs
	Symmetry constraints			Numerical values			Symmetry constraints			Numerical values
	x	y	z	x	y	z	x	y	z	x	y	z

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

(CH₃NH₃)Co_0.5Ni_0.5(HCOO)₃ (#1.1.158)

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

(CH3NH3)Co0.5Ni0.5(HCOO)3 (#1.1.158)

(CH₃NH₃)Co_0.5Ni_0.5(HCOO)₃ (#1.1.158)