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	x-y,-y,-z,-1	{ 2'₁₀₀ \| 0 }
4	-x+y,y,z,-1	{ m'₁₀₀ \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,-z,+1	-1
3	x-y,-y,-z,-1	2'₁₀₀
4	-x+y,y,z,-1	m'₁₀₀

Label	Atom type	x	y	z	Multiplicity
Ge1	Ge	0.33333	0.66667	0.25000	2

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.83900	0.67800	0.25000	m_x,2m_x,m_z	0.75000	1.50000	1.10000
2	0.16100	0.32200	0.75000	m_x,2m_x,m_z	0.75000	1.50000	1.10000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.32200	0.16100	0.25000	m_x,m_y,m_z	0.75000	-0.75000	1.10000
2	0.67800	0.83900	0.75000	m_x,m_y,m_z	0.75000	-0.75000	1.10000
3	0.16100	0.83900	0.75000	-m_x+m_y,m_y,m_z	-1.50000	-0.75000	1.10000
4	0.83900	0.16100	0.25000	-m_x+m_y,m_y,m_z	-1.50000	-0.75000	1.10000

Atom	x	y	z
1	0.33333	0.66667	0.25000
2	0.66667	0.33333	0.75000

Reference: A.S. Sukhanov, S. Singh, L. Caron, T. Hansen, A. Hoser, V. Kumar, H. Borrmann, A. Fitch, P. Devi, K. Manna, C. Felser and D.S. Inosov, Physical Review B (2018) 97 214402.
DOI: 10.1103/physrevb.97.214402
Atomic positions from: ICSD #603343

Parent space group (paramagnetic phase): P6₃/mmc (#194)
Propagation vector: k1 (0, 0, 0)
Experiment Temperature: 300 K

Lattice parameters of the magnetic unit cell:
5.352 5.352 4.312 90.00 90.00 120.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: C2'/m' (#12.62) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a+2b,-a,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]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1_1	Mn	0.83900	0.67800	0.25000	2	m_x,2m_x,m_z	0.75	1.5	1.1	1.70
Mn1_2	Mn	0.32200	0.16100	0.25000	4	m_x,m_y,m_z	0.75	-0.75	1.1	1.70

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.83900	0.67800	0.25000	m_x,2m_x,m_z	0.75000	1.50000	1.10000
2	0.16100	0.32200	0.75000	m_x,2m_x,m_z	0.75000	1.50000	1.10000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.32200	0.16100	0.25000	m_x,m_y,m_z	0.75000	-0.75000	1.10000
2	0.67800	0.83900	0.75000	m_x,m_y,m_z	0.75000	-0.75000	1.10000
3	0.16100	0.83900	0.75000	-m_x+m_y,m_y,m_z	-1.50000	-0.75000	1.10000
4	0.83900	0.16100	0.25000	-m_x+m_y,m_y,m_z	-1.50000	-0.75000	1.10000

[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
mGM6+	2	2	special	primary	2
mGM2+	1	1		primary	1
mGM4+	1	1		secondary	1	no
mGM5+	2	2	special	secondary	1	no

Comments:

NPD
Pressure induced phase with FM spin canting.
Spin arrangement at 2.25 GPa. Canting angle with respect to the xy plane: 40 degrees.
Between 1 and 4 GPa the canting angle along c uniformly increases.
Only very approximate values, taken in part from figures of the reference.
At zero pressure the phase is similar (a domain equivalent one) to the structure reported for Mn3Sn (see #0.200), with no spin canting. The spins lie on the xy plane and the structure has a higher magnetic space group (see #0.200), which forbids mz spin components.
Between 0 and 1 GPa, a pressure induced phase transition must take place into the lower symmetry of the present structure, which allows a spontaneous FM canting along c.

Comments (symmetry):

1k magnetic structure
The irrep mGM6+ corresponds to the spin arrangement without canting observed at zero pressure (see #0.200). The irrep mGM2+ is associated with the FM uniform mz component along c, which produces the spin canting and breaks further the symmetry.

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

Mn3Ge (#0.203)

Mn₃Ge (#0.203)