#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 07/24/2022 
# From a file provided by Stanislav Savvin

data_5yOhtAoR
_audit_creation_date            2022-07-24
_audit_creation_method          "Bilbao Crystallographic Server"

_chemical_name_systematic
;
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    "Dy1 Fe1 O3"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "J. Phys.: Condens. Matter"
_citation_journal_volume        34
_citation_page_first            .
_citation_page_last             .
_citation_article_id            265801
_citation_year                  2022
_citation_DOI                   10.1088/1361-648X/ac6787

loop_
_citation_author_name
"C. Ritter"
"R. Vilarinho"
"J. A. Moreira" ,
"M. Mihalik"
"M. Mihalik"
"S. Savvin"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     4
_experiment_temperature     1.6

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM1+ 1 1 . primary 4 .
mGM4- 1 1 . secondary 2 no
mDT3(k)  2 1 general primary 6 .
mDT3(k)  2 1 general primary 6 .
mDT3(3k) 2 1 special secondary 6 yes
mDT3(3k) 2 1 special secondary 6 yes

_exptl_crystal_magnetic_properties_details
;
NPD
Non-standard parent setting Pbnm
Above 4K, only the Fe site is magnetically ordered with k=0, according to irrep mGM1+ , and this arrangement is mantained in this incommensurate phase.
This spiral model of the Dy moments and an alternative so-called SDW arrangement (see #1.1.140) with higher symmetry, which does not break the parent centrosymmetry, did fit equally well the data.
The paper considers more likely this spiral model, but in fact, despite using the basis vectors of a single irrep, in the spiral model they are combined in such a way (in quadrature) that they imply the involvement of two independent primary order parameters transforming according to the same irrep, but out of phase. The SDW model of the Dy arrangement, on the contrary, can be interpreted as the result of a single primary order parameter.
Third order satellites are observed and the model includes a third harmonic modulation of the Dy moments.
The paper says that the Dy moment modulation forms elliptical spirals, but the third harmonic modulation present in the model makes the moment variation to deviate from an elliptical orbit.
MSSG symbols indicated here are those corresponding to the (non-standard) setting that is being used, and for this reason they do not coincide with those mentioned in the paper.
;

_active_magnetic_irreps_details
;
2k incommensurate structure (the incommensurate k and k=0)
Three distinct primary order parameters are involved in this structure. One for the Fe ordering (mGM1+), and two order parameters for the Dy modulation, with two spin waves transforming according to mDT3, but not in phase, and therefore resulting in a global modulation, which does not transform as mDT3, and as a consequence it breaks the centrosymmetry of the structure.
;

_parent_space_group.name_H-M_alt  "P b n m"
_parent_space_group.IT_number             62
_parent_space_group.transform_Pp_abc  'b,c,a;0,0,0'

_cell_modulation_dimension               1

loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 0.00000 0.00000 0.02800


_parent_space_group.child_transform_Pp_abc  'a,b,c;0,0,0'

_space_group.magn_ssg_name  "Pbn2_1.1(0,0,g)ss0"
_space_group.magn_point_group_name  "mm2.1"
_space_group.magn_point_group_number  7.1.20
_cell_length_a                 5.28789
_cell_length_b                 5.58257
_cell_length_c                 7.59449
_cell_angle_alpha              90.0000
_cell_angle_beta               90.0000
_cell_angle_gamma              90.0000

loop_
_space_group_symop_magn_ssg_operation.id
_space_group_symop_magn_ssg_operation.algebraic
1 x1,x2,x3,x4,1
2 -x1,-x2,x3+1/2,x4,1
3 x1+1/2,-x2+1/2,x3+1/2,x4+1/2,1
4 -x1+1/2,x2+1/2,x3,x4+1/2,1

loop_
_space_group_symop_magn_ssg_centering.id
_space_group_symop_magn_ssg_centering.algebraic
1 x1,x2,x3,x4,1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy1 Dy -0.0207 0.06820 0.25000 1
Fe1 Fe 0.50000 0.00000 0.00000 1
O1 O 0.11169 0.45474 0.25000 1
O2_1 O 0.68861 0.30644 0.05608 1
O2_2 O 0.81139 0.80644 0.44392 1


loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
_atom_site_moment.magnitude
_atom_site_moment.spherical_azimuthal
_atom_site_moment.spherical_polar
Dy1 0.00000 0.00000 0.00000 mx,my,mz 0.0 ? ?
Fe1 0.00000 3.75(3) 0.00000 mx,my,mz 3.75(3) ? ?

loop_
_atom_site_Fourier_wave_vector.seq_id
_atom_site_Fourier_wave_vector.q1_coeff
1 1
2 3

loop_
_atom_site_moment_Fourier.atom_site_label
_atom_site_moment_Fourier.axis
_atom_site_moment_Fourier.wave_vector_seq_id
_atom_site_moment_Fourier_param.cos
_atom_site_moment_Fourier_param.sin
_atom_site_moment_Fourier_param.cos_symmform
_atom_site_moment_Fourier_param.sin_symmform
Dy1 x 1 0.00000 -5.28(5) mxc1 mxs1
Dy1 y 1 -9.43(3) 0.00000 myc1 mys1
Dy1 z 1 0.00000 0.00000  mzc1 mzs1
Dy1 x 2 0.00000 0.93(4)  mxc1 mxs1
Dy1 y 2 -1.64(17) 0.00000  myc1 mys1
Dy1 z 2 0.00000 0.00000  mzc1 mzs1
Fe1 x 1 0.00000 0.00000  mxc1 mxs1
Fe1 y 1 0.00000 0.00000  myc1 mys1
Fe1 z 1 0.00000 0.00000  mzc1 mzs1
Fe1 x 2 0.00000 0.00000  mxc1 mxs1
Fe1 y 2 0.00000 0.00000  myc1 mys1
Fe1 z 2 0.00000 0.00000  mzc1 mzs1

