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+1/2,+1	{ 2₀₁₀ \| 1/2 1/2 1/2 }
3	-x,-y,-z,-1	{ -1' \| 0 }
4	x+1/2,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 1/2 1/2 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,-z,+1	2₀₁₀
3	-x,-y,-z,-1	-1'
4	x,-y,z,-1	m'₀₁₀

Reference: S. Lochab, S. Rayaprol, M. Avdeev, L. Sharma, P. Barpanda, Journal of Solid State Chemistry (2022) 308 122926
DOI: 10.1016/j.jssc.2022.122926
Atomic positions from: ICSD #59301

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

Transition Temperature: 10.4 K
Experiment Temperature: 12 K

Lattice parameters of the magnetic unit cell:
13.6518(4) 5.29278(10) 13.6780(4) 90.00 119.648(2) 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2₁/c' (#14.78) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,b,-a+c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2/m' (5.4.15)
    [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	0.10056	0.27224	0.67666	4	m_x,m_y,m_z	-0.7	0.0	0.92	1.40
Mn2	Mn	0.32315	0.22901	0.39959	4	m_x,m_y,m_z	-0.7	0.0	0.92	1.40

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
P1	P	0.07734	0.21440	0.41529	4
P2	P	0.41447	0.71650	0.57665	4
Na1	Na	0.58666	0.23830	0.66650	4
Na2	Na	0.16698	0.74380	0.58675	4
Na3	Na	0.32928	0.24140	0.66320	4
Na4	Na	0.16264	0.73700	0.32809	4
F1	F	0.23650	0.99960	0.23680	4
F2	F	0.23410	0.99840	0.74140	4
O1	O	0.34720	0.85350	0.46380	4
O2	O	0.13720	0.28550	0.53990	4
O3	O	0.96500	0.35340	0.35100	4
O4	O	0.40690	0.42830	0.55580	4
O5	O	0.53850	0.79810	0.63480	4
O6	O	0.36360	0.77860	0.65170	4
O7	O	0.05520	0.92610	0.40370	4
O8	O	0.15230	0.27990	0.36480	4

[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_z
1	0.10056	0.27224	0.67666	m_x,m_y,m_z	-0.70000	0.92000
2	0.39944	0.77224	0.82334	-m_x,m_y,-m_z	0.70000	-0.92000
3	0.89944	0.72776	0.32334	-m_x,-m_y,-m_z	0.70000	-0.92000
4	0.60056	0.22776	0.17666	m_x,-m_y,m_z	-0.70000	0.92000

Set of atoms in the unit cell related by symmetry with the magnetic atom Mn2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.32315	0.22901	0.39959	m_x,m_y,m_z	-0.70000	0.92000
2	0.17685	0.72901	0.10041	-m_x,m_y,-m_z	0.70000	-0.92000
3	0.67685	0.77099	0.60041	-m_x,-m_y,-m_z	0.70000	-0.92000
4	0.82315	0.27099	0.89959	m_x,-m_y,m_z	-0.70000	0.92000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom P1:

Atom	x	y	z
1	0.07734	0.21440	0.41529
2	0.42266	0.71440	0.08471
3	0.92266	0.78560	0.58471
4	0.57734	0.28560	0.91529

Set of atoms in the unit cell related by symmetry with the atom P2:

Atom	x	y	z
1	0.41447	0.71650	0.57665
2	0.08553	0.21650	0.92335
3	0.58553	0.28350	0.42335
4	0.91447	0.78350	0.07665

Set of atoms in the unit cell related by symmetry with the atom Na1:

Atom	x	y	z
1	0.58666	0.23830	0.66650
2	0.91334	0.73830	0.83350
3	0.41334	0.76170	0.33350
4	0.08666	0.26170	0.16650

Set of atoms in the unit cell related by symmetry with the atom Na2:

Atom	x	y	z
1	0.16698	0.74380	0.58675
2	0.33302	0.24380	0.91325
3	0.83302	0.25620	0.41325
4	0.66698	0.75620	0.08675

Set of atoms in the unit cell related by symmetry with the atom Na3:

Atom	x	y	z
1	0.32928	0.24140	0.66320
2	0.17072	0.74140	0.83680
3	0.67072	0.75860	0.33680
4	0.82928	0.25860	0.16320

Set of atoms in the unit cell related by symmetry with the atom Na4:

Atom	x	y	z
1	0.16264	0.73700	0.32809
2	0.33736	0.23700	0.17191
3	0.83736	0.26300	0.67191
4	0.66264	0.76300	0.82809

Set of atoms in the unit cell related by symmetry with the atom F1:

Atom	x	y	z
1	0.23650	0.99960	0.23680
2	0.26350	0.49960	0.26320
3	0.76350	0.00040	0.76320
4	0.73650	0.50040	0.73680

Set of atoms in the unit cell related by symmetry with the atom F2:

Atom	x	y	z
1	0.23410	0.99840	0.74140
2	0.26590	0.49840	0.75860
3	0.76590	0.00160	0.25860
4	0.73410	0.50160	0.24140

Set of atoms in the unit cell related by symmetry with the atom O1:

Atom	x	y	z
1	0.34720	0.85350	0.46380
2	0.15280	0.35350	0.03620
3	0.65280	0.14650	0.53620
4	0.84720	0.64650	0.96380

Set of atoms in the unit cell related by symmetry with the atom O2:

Atom	x	y	z
1	0.13720	0.28550	0.53990
2	0.36280	0.78550	0.96010
3	0.86280	0.71450	0.46010
4	0.63720	0.21450	0.03990

Set of atoms in the unit cell related by symmetry with the atom O3:

Atom	x	y	z
1	0.96500	0.35340	0.35100
2	0.53500	0.85340	0.14900
3	0.03500	0.64660	0.64900
4	0.46500	0.14660	0.85100

Set of atoms in the unit cell related by symmetry with the atom O4:

Atom	x	y	z
1	0.40690	0.42830	0.55580
2	0.09310	0.92830	0.94420
3	0.59310	0.57170	0.44420
4	0.90690	0.07170	0.05580

Set of atoms in the unit cell related by symmetry with the atom O5:

Atom	x	y	z
1	0.53850	0.79810	0.63480
2	0.96150	0.29810	0.86520
3	0.46150	0.20190	0.36520
4	0.03850	0.70190	0.13480

Set of atoms in the unit cell related by symmetry with the atom O6:

Atom	x	y	z
1	0.36360	0.77860	0.65170
2	0.13640	0.27860	0.84830
3	0.63640	0.22140	0.34830
4	0.86360	0.72140	0.15170

Set of atoms in the unit cell related by symmetry with the atom O7:

Atom	x	y	z
1	0.05520	0.92610	0.40370
2	0.44480	0.42610	0.09630
3	0.94480	0.07390	0.59630
4	0.55520	0.57390	0.90370

Set of atoms in the unit cell related by symmetry with the atom O8:

Atom	x	y	z
1	0.15230	0.27990	0.36480
2	0.34770	0.77990	0.13520
3	0.84770	0.72010	0.63520
4	0.65230	0.22010	0.86480

[Hide]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1	Mn	0.10056	0.27224	0.67666	4	m_x,m_y,m_z	-0.7	0.0	0.92	1.40
Mn2	Mn	0.32315	0.22901	0.39959	4	m_x,m_y,m_z	-0.7	0.0	0.92	1.40

[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	6

Comments:

NPD
Npn-standard parent setting P12_1/n1
This magnetic structure reported at 12K is inconsistent with the transition (Neel) temperature, which is stated in the same reference as 10.4K.
Atomic positions, except unit cell parameters, are here from a determination at room temperature by another work. The list od atomic positions listed in the supplementary material of the paper seem to have some typos and they are inconsistent with the figures in the paper and with the structure available in the ICSD database. Therefore a model retrieved from the ICSD has been taken instead.
Only the unit cell parameters for each temoerature at which the magnetic structure is reported are taken here from the reference, while all atomic positions come from a model at room temperature (ICSD 59301).
The moment of the two independent Mn sites have been constrained in the proposed model to have the same moments, except for the sign.
he moment magnitude reported in the paper is not consistent with the moment components. We have assumed that the moment components are correct and corrected the moment magnitude.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep
Linear magnetoelectricity is to be expected, if insulator.

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

Na2MnPO4F (#0.830)

Na₂MnPO₄F (#0.830)