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+1/2,-z,+1	{ 2₁₀₀ \| 1/2 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,-z,+1	2₁₀₀

Reference: L.D. Sanjeewa, V.O. Garlea, M.A. McGuire, C.D. McMillen, H. Cao and J.W. Kolis, Physical Review B (2016) 93.
DOI: 10.1103/physrevb.93.224407
Atomic positions from: same reference

Parent space group (paramagnetic phase): P2₁2₁2₁ (#19)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 30 K
Experiment Temperature: 4 K

Lattice parameters of the magnetic unit cell:
6.1322 7.7201 9.414 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2₁ (#4.7) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (-b,a,c;0,1/4,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2.1 (3.1.6)
    [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_1	Mn	0.255	0.256	0.995	2	m_x,m_y,m_z	0.5	2.	-2.6	3.32
Mn1_2	Mn	0.244	0.743	0.495	2	m_x,m_y,m_z	0.5	-2.	2.6	3.32

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Sr1_1	Sr	0.02489	0.86680	0.83053	2
Sr1_2	Sr	0.47511	0.13320	0.33053	2
V1_1	V	0.98836	0.88094	0.18244	2
V1_2	V	0.51164	0.11906	0.68244	2
O1_1	O	0.00690	0.90310	0.57240	2
O1_2	O	0.49310	0.09690	0.07240	2
H1_1	H	0.03600	0.98900	0.51600	2
H1_2	H	0.46400	0.01100	0.01600	2
O2_1	O	0.00840	0.05490	0.06530	2
O2_2	O	0.49160	0.94510	0.56530	2
O3_1	O	0.22970	0.85490	0.27540	2
O3_2	O	0.27030	0.14510	0.77540	2
O4_1	O	0.76220	0.88920	0.29160	2
O4_2	O	0.73780	0.11080	0.79160	2
O5_1	O	0.94060	0.71190	0.07350	2
O5_2	O	0.55940	0.28810	0.57350	2

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25500	0.25600	0.99500	m_x,m_y,m_z	0.50000	2.00000	-2.60000
2	0.75500	0.24400	0.00500	m_x,-m_y,-m_z	0.50000	-2.00000	2.60000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.24400	0.74300	0.49500	m_x,m_y,m_z	0.50000	-2.00000	2.60000
2	0.74400	0.75700	0.50500	m_x,-m_y,-m_z	0.50000	2.00000	-2.60000

Atom	x	y	z
1	0.02489	0.86680	0.83053
2	0.52489	0.63320	0.16947

Atom	x	y	z
1	0.47511	0.13320	0.33053
2	0.97511	0.36680	0.66947

Atom	x	y	z
1	0.98836	0.88094	0.18244
2	0.48836	0.61906	0.81756

Atom	x	y	z
1	0.51164	0.11906	0.68244
2	0.01164	0.38094	0.31756

Atom	x	y	z
1	0.00690	0.90310	0.57240
2	0.50690	0.59690	0.42760

Atom	x	y	z
1	0.49310	0.09690	0.07240
2	0.99310	0.40310	0.92760

Atom	x	y	z
1	0.03600	0.98900	0.51600
2	0.53600	0.51100	0.48400

Atom	x	y	z
1	0.46400	0.01100	0.01600
2	0.96400	0.48900	0.98400

Atom	x	y	z
1	0.00840	0.05490	0.06530
2	0.50840	0.44510	0.93470

Atom	x	y	z
1	0.49160	0.94510	0.56530
2	0.99160	0.55490	0.43470

Atom	x	y	z
1	0.22970	0.85490	0.27540
2	0.72970	0.64510	0.72460

Atom	x	y	z
1	0.27030	0.14510	0.77540
2	0.77030	0.35490	0.22460

Atom	x	y	z
1	0.76220	0.88920	0.29160
2	0.26220	0.61080	0.70840

Atom	x	y	z
1	0.73780	0.11080	0.79160
2	0.23780	0.38920	0.20840

Atom	x	y	z
1	0.94060	0.71190	0.07350
2	0.44060	0.78810	0.92650

Atom	x	y	z
1	0.55940	0.28810	0.57350
2	0.05940	0.21190	0.42650

[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\|
Mn1_1	Mn	0.255	0.256	0.995	2	m_x,m_y,m_z	0.5	2.	-2.6	3.32
Mn1_2	Mn	0.244	0.743	0.495	2	m_x,m_y,m_z	0.5	-2.	2.6	3.32

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25500	0.25600	0.99500	m_x,m_y,m_z	0.50000	2.00000	-2.60000
2	0.75500	0.24400	0.00500	m_x,-m_y,-m_z	0.50000	-2.00000	2.60000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.24400	0.74300	0.49500	m_x,m_y,m_z	0.50000	-2.00000	2.60000
2	0.74400	0.75700	0.50500	m_x,-m_y,-m_z	0.50000	2.00000	-2.60000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM1	1	1	primary	3
mGM3	1	1	primary	3

Comments:

NSD
Positional structure, including lattice parameters, from a measurement at 300K, except for the Mn-site coordinates.

Comments (symmetry):

1k magnetic structure
two 1-dim irreps are active as primary irreps

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

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