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	{ 2'₀₀₁ \| 1/2 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,-1	2'₀₀₁

Reference: J.A. Rodriguez-Velamazan, O. Fabelo, J. Campo, Á. Millan, J. Rodriguez-Carvajal and L.C. Chapon, Physical Review B (2017) 95 174439.
DOI: 10.1103/physrevb.95.174439
Atomic positions from: same reference

Parent space group (paramagnetic phase): P2₁/c (#14) (non-standard)
Transformation to a standard setting: (b,c,a;0,0,0)
    [View matrix form]
Propagation vector: k1 (0, 0, 0)
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
13.50190 9.95780 6.90490 90.00000 90.00000 90.10900
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2₁' (#4.9) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (b,c,a;1/4,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2' (3.3.8)
    [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\|
Fe1_1	Fe	0.88094	0.24977	0.18738	2	m_x,m_y,m_z	0.9	0.0	-4.6(3)	4.69
Fe1_2	Fe	0.11906	0.75023	0.81262	2	m_x,m_y,m_z	0.9	0.0	4.6	4.69

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Cl1_1	Cl	0.89028	0.01019	0.16728	2
Cl1_3	Cl	0.10972	-0.01019	0.83272	2
Cl2_1	Cl	0.89684	0.48995	0.18146	2
Cl2_3	Cl	0.10316	0.51005	0.81854	2
Cl3_1	Cl	0.77266	0.25432	-0.07705	2
Cl3_3	Cl	0.22734	0.74568	0.07705	2
Cl4_1	Cl	0.74848	0.25079	0.40032	2
Cl4_3	Cl	0.25152	0.74921	0.59968	2
Cl5_1	Cl	-0.00653	0.24489	0.45673	2
Cl5_3	Cl	0.00653	0.75511	0.54327	2
N1_1	N	0.86016	0.00440	0.66976	2
N1_3	N	0.13984	-0.00440	0.33024	2
N2_1	N	0.86348	0.50177	0.66426	2
N2_3	N	0.13652	0.49823	0.33574	2
O1W_1	O	0.00218	0.25006	-0.00325	2
O1W_3	O	-0.00218	0.74994	0.00325	2
D1W_1	D	0.03486	0.32915	-0.05219	2
D1W_3	D	-0.03486	0.67085	0.05219	2
D2W_1	D	0.03539	0.17153	-0.05058	2
D2W_3	D	-0.03539	0.82847	0.05058	2
D1_1	D	0.89653	0.08452	0.60791	2
D1_3	D	0.10347	-0.08452	0.39209	2
D2_1	D	0.88859	-0.08312	0.61732	2
D2_3	D	0.11141	0.08312	0.38268	2
D3_1	D	0.86849	0.00740	0.81550	2
D3_3	D	0.13151	-0.00740	0.18450	2
D4_1	D	0.78666	0.01011	0.63936	2
D4_3	D	0.21334	-0.01011	0.36064	2
D5_1	D	-0.06364	0.50262	0.70247	2
D5_3	D	0.06364	0.49738	0.29753	2
D6_1	D	0.83007	0.41660	0.71281	2
D6_3	D	0.16993	0.58340	0.28719	2
D7_1	D	0.85915	0.50719	0.51761	2
D7_3	D	0.14085	0.49281	0.48239	2
D8_1	D	0.82941	0.58454	0.72255	2
D8_3	D	0.17059	0.41546	0.27745	2

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.88094	0.24977	0.18738	m_x,m_y,m_z	0.90000	0.00000	-4.60000
2	0.61906	0.75023	0.68738	m_x,m_y,-m_z	0.90000	0.00000	4.60000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.11906	0.75023	0.81262	m_x,m_y,m_z	0.90000	0.00000	4.60000
2	0.38094	0.24977	0.31262	m_x,m_y,-m_z	0.90000	0.00000	-4.60000

Atom	x	y	z
1	0.89028	0.01019	0.16728
2	0.60972	0.98981	0.66728

Atom	x	y	z
1	0.10972	0.98981	0.83272
2	0.39028	0.01019	0.33272

Atom	x	y	z
1	0.89684	0.48995	0.18146
2	0.60316	0.51005	0.68146

Atom	x	y	z
1	0.10316	0.51005	0.81854
2	0.39684	0.48995	0.31854

Atom	x	y	z
1	0.77266	0.25432	0.92295
2	0.72734	0.74568	0.42295

Atom	x	y	z
1	0.22734	0.74568	0.07705
2	0.27266	0.25432	0.57705

Atom	x	y	z
1	0.74848	0.25079	0.40032
2	0.75152	0.74921	0.90032

Atom	x	y	z
1	0.25152	0.74921	0.59968
2	0.24848	0.25079	0.09968

Atom	x	y	z
1	0.99347	0.24489	0.45673
2	0.50653	0.75511	0.95673

Atom	x	y	z
1	0.00653	0.75511	0.54327
2	0.49347	0.24489	0.04327

Atom	x	y	z
1	0.86016	0.00440	0.66976
2	0.63984	0.99560	0.16976

Atom	x	y	z
1	0.13984	0.99560	0.33024
2	0.36016	0.00440	0.83024

Atom	x	y	z
1	0.86348	0.50177	0.66426
2	0.63652	0.49823	0.16426

Atom	x	y	z
1	0.13652	0.49823	0.33574
2	0.36348	0.50177	0.83574

Atom	x	y	z
1	0.00218	0.25006	0.99675
2	0.49782	0.74994	0.49675

Atom	x	y	z
1	0.99782	0.74994	0.00325
2	0.50218	0.25006	0.50325

Atom	x	y	z
1	0.03486	0.32915	0.94781
2	0.46514	0.67085	0.44781

Atom	x	y	z
1	0.96514	0.67085	0.05219
2	0.53486	0.32915	0.55219

Atom	x	y	z
1	0.03539	0.17153	0.94942
2	0.46461	0.82847	0.44942

Atom	x	y	z
1	0.96461	0.82847	0.05058
2	0.53539	0.17153	0.55058

Atom	x	y	z
1	0.89653	0.08452	0.60791
2	0.60347	0.91548	0.10791

Atom	x	y	z
1	0.10347	0.91548	0.39209
2	0.39653	0.08452	0.89209

Atom	x	y	z
1	0.88859	0.91688	0.61732
2	0.61141	0.08312	0.11732

Atom	x	y	z
1	0.11141	0.08312	0.38268
2	0.38859	0.91688	0.88268

Atom	x	y	z
1	0.86849	0.00740	0.81550
2	0.63151	0.99260	0.31550

Atom	x	y	z
1	0.13151	0.99260	0.18450
2	0.36849	0.00740	0.68450

Atom	x	y	z
1	0.78666	0.01011	0.63936
2	0.71334	0.98989	0.13936

Atom	x	y	z
1	0.21334	0.98989	0.36064
2	0.28666	0.01011	0.86064

Atom	x	y	z
1	0.93636	0.50262	0.70247
2	0.56364	0.49738	0.20247

Atom	x	y	z
1	0.06364	0.49738	0.29753
2	0.43636	0.50262	0.79753

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

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1_1	Fe	0.88094	0.24977	0.18738	2	m_x,m_y,m_z	0.9	0.0	-4.6(3)	4.69
Fe1_2	Fe	0.11906	0.75023	0.81262	2	m_x,m_y,m_z	0.9	0.0	4.6	4.69

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM2-	1	1	primary	3
mGM2+	1	1	primary	3

Comments:

NPD
Phase observed at 2K with a magnetic field of 6T along a. Between 2.5 and 5 T a different phase with propagation vector k= (0,0,1/4) is reported
At zero field, below 7K, the magnetic ordering is inconmensurate with k-vector along z

Comments (symmetry):

1k magnetic structure
2 irreps active. One of them just corresponds to the induced magnetic moment along the a direction by effect of the applied field.
Irreps labels used here correspond to the standard setting of parent structure

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

FeCl5D2O(ND4)2 (#0.179)

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