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	{ -1 \| 0 }
3	-y,-x,-z+1/2,-1	{ 2'_1-10 \| 0 0 1/2 }
4	y,x,z+1/2,-1	{ m'_1-10 \| 0 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,-z,+1	-1
3	-y,-x,-z,-1	2'_1-10
4	y,x,z,-1	m'_1-10

Reference: L. Mazzuca, L. Canadillas-Delgado, J.A. Rodriguez-Velamazan, O. Fabelo, M. Scarrozza, A. Stroppa, S. Picozzi, J.-P. Zhao, X.-H. Bu and J. Rodriguez-Carvajal, Inorganic Chemistry (2016) 56 197-207.
DOI: 10.1021/acs.inorgchem.6b01866
Atomic positions from: same reference

Parent space group (paramagnetic phase): P-3c1 (#163)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 35 K
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
8.3200(13) 8.3200(13) 13.930(2) 90.00 90.00 120.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: C2'/c' (#15.89) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a+b,-a+b,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2'/m' (5.5.16)
    [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	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1	Mn	0.33333	0.66667	0.25000	2	m_x,m_x,m_z	-4.44(11)	-4.44(11)	-0.2(5)	4.44
Fe1	Fe	0.00000	0.00000	0.00000	2	m_x,m_y,m_z	3.5(3)	4.4(3)	1.5(5)	4.30

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
O1_1	O	0.11057	0.65738	0.16589	4
O1_2	O	0.34262	0.45319	0.16589	4
O1_3	O	0.54681	0.88943	0.16589	4
O2_1	O	0.98384	0.79213	0.08170	4
O2_2	O	0.20787	0.19171	0.08170	4
O2_3	O	0.80829	0.01616	0.08170	4
C1_1	C	0.12175	0.78842	0.11777	4
C1_2	C	0.21158	0.33333	0.11777	4
C1_3	C	0.66667	0.87825	0.11777	4
H1_1	H	0.23970	0.89100	0.10750	4
H1_2	H	0.10900	0.34870	0.10750	4
H1_3	H	0.65130	0.76030	0.10750	4
C2	C	0.33333	0.66667	0.83880	4
N1_1	N	0.72150	0.44310	0.25000	4
N1_2	N	0.55690	0.27840	0.25000	4
N1_3	N	0.72160	0.27850	0.25000	2

[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 Mn1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33333	0.66667	0.25000	m_x,m_x,m_z	-4.44000	-4.44000	-0.20000
2	0.66667	0.33333	0.75000	m_x,m_x,m_z	-4.44000	-4.44000	-0.20000

Set of atoms in the unit cell related by symmetry with the magnetic atom Fe1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	3.50000	4.40000	1.50000
2	0.00000	0.00000	0.50000	m_y,m_x,m_z	4.40000	3.50000	1.50000

Non-magnetic atoms:

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

Atom	x	y	z
1	0.11057	0.65738	0.16589
2	0.88943	0.34262	0.83411
3	0.34262	0.88943	0.33411
4	0.65738	0.11057	0.66589

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

Atom	x	y	z
1	0.34262	0.45319	0.16589
2	0.65738	0.54681	0.83411
3	0.54681	0.65738	0.33411
4	0.45319	0.34262	0.66589

Set of atoms in the unit cell related by symmetry with the atom O1_3:

Atom	x	y	z
1	0.54681	0.88943	0.16589
2	0.45319	0.11057	0.83411
3	0.11057	0.45319	0.33411
4	0.88943	0.54681	0.66589

Set of atoms in the unit cell related by symmetry with the atom O2_1:

Atom	x	y	z
1	0.98384	0.79213	0.08170
2	0.01616	0.20787	0.91830
3	0.20787	0.01616	0.41830
4	0.79213	0.98384	0.58170

Set of atoms in the unit cell related by symmetry with the atom O2_2:

Atom	x	y	z
1	0.20787	0.19171	0.08170
2	0.79213	0.80829	0.91830
3	0.80829	0.79213	0.41830
4	0.19171	0.20787	0.58170

Set of atoms in the unit cell related by symmetry with the atom O2_3:

Atom	x	y	z
1	0.80829	0.01616	0.08170
2	0.19171	0.98384	0.91830
3	0.98384	0.19171	0.41830
4	0.01616	0.80829	0.58170

Set of atoms in the unit cell related by symmetry with the atom C1_1:

Atom	x	y	z
1	0.12175	0.78842	0.11777
2	0.87825	0.21158	0.88223
3	0.21158	0.87825	0.38223
4	0.78842	0.12175	0.61777

Set of atoms in the unit cell related by symmetry with the atom C1_2:

Atom	x	y	z
1	0.21158	0.33333	0.11777
2	0.78842	0.66667	0.88223
3	0.66667	0.78842	0.38223
4	0.33333	0.21158	0.61777

Set of atoms in the unit cell related by symmetry with the atom C1_3:

Atom	x	y	z
1	0.66667	0.87825	0.11777
2	0.33333	0.12175	0.88223
3	0.12175	0.33333	0.38223
4	0.87825	0.66667	0.61777

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

Atom	x	y	z
1	0.23970	0.89100	0.10750
2	0.76030	0.10900	0.89250
3	0.10900	0.76030	0.39250
4	0.89100	0.23970	0.60750

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

Atom	x	y	z
1	0.10900	0.34870	0.10750
2	0.89100	0.65130	0.89250
3	0.65130	0.89100	0.39250
4	0.34870	0.10900	0.60750

Set of atoms in the unit cell related by symmetry with the atom H1_3:

Atom	x	y	z
1	0.65130	0.76030	0.10750
2	0.34870	0.23970	0.89250
3	0.23970	0.34870	0.39250
4	0.76030	0.65130	0.60750

Set of atoms in the unit cell related by symmetry with the atom C2:

Atom	x	y	z
1	0.33333	0.66667	0.83880
2	0.66667	0.33333	0.16120
3	0.33333	0.66667	0.66120
4	0.66667	0.33333	0.33880

Set of atoms in the unit cell related by symmetry with the atom N1_1:

Atom	x	y	z
1	0.72150	0.44310	0.25000
2	0.27850	0.55690	0.75000
3	0.55690	0.27850	0.25000
4	0.44310	0.72150	0.75000

Set of atoms in the unit cell related by symmetry with the atom N1_2:

Atom	x	y	z
1	0.55690	0.27840	0.25000
2	0.44310	0.72160	0.75000
3	0.72160	0.44310	0.25000
4	0.27840	0.55690	0.75000

Set of atoms in the unit cell related by symmetry with the atom N1_3:

Atom	x	y	z
1	0.72160	0.27850	0.25000
2	0.27840	0.72150	0.75000

[Hide]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1	Mn	0.33333	0.66667	0.25000	2	m_x,m_x,m_z	-4.44(11)	-4.44(11)	-0.2(5)	4.44
Fe1	Fe	0.00000	0.00000	0.00000	2	m_x,m_y,m_z	3.5(3)	4.4(3)	1.5(5)	4.30

[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
mGM2+	1	1		secondary	2	yes

Comments:

NPD
Positional structure of non-magnetic atoms (except for the unit cell parameters) from a measurement at 45K. This reported 45K nuclear structure has been transformed to an equivalent different description, to be consistent with the different Wyckoff position considered for the Co site in the report of the magnetic structure with only the magnetic atoms.
Some H positions absent in the 45K structure.

Comments (symmetry):

1k magnetic structure
2-dim irrep along special direction as SINGLE primary irrep
A additional 1-dim irrep possible as secondary irrep, and it is present in the model

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

(NH2(CH3)2)(FeMn(HCOO)6) (#0.251)

(NH₂(CH₃)₂)(FeMn(HCOO)₆) (#0.251)