#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 02/12/2023

data_5yOhtAoR
_audit_creation_date            2023-02-12
_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                    "Ce1 Au1 Sb2"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        106
_citation_page_first            .
_citation_page_last             .
_citation_article_id            224415
_citation_year                  2022
_citation_DOI                   10.1103/PhysRevB.106.224415

loop_
_citation_author_name
"R. Waite"
"F. Orlandi"
"D. A. Sokolov"
"R. A. Ribeiro"
"P. C. Canfield"
"P. Manuel"
"D. D. Khalyavin"
"C. W. Hicks"
"S. M. Hayden"

_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     6.5
_experiment_temperature     1.7


loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mS4 4 1 general primary 2 .

_exptl_crystal_magnetic_properties_details
;
NSD
Non-standard parent setting P4/nmm (N. 129), with origin 1 choice.
So-called phase A observed at zero stress. At non-zero (0,1,0) stress a commensurate phase is reported.
The atomic positions in the mcif file provided as supplemental material of the article differ from those given  in the article for the same temperature. Here, the positions in this mcif file have been assumed to be correct. 
The MSSG label refers to a basis (a-b,a+b,c;1/4,1/4,0) with respect to the basic unit cell and origin used here
The data could be equally well fitted with an alternative model according to irrep mS2, with the next nearest neighbors spins along z being AFM oriented, instead of FM oriented.
;

_active_magnetic_irreps_details
;
1k incommensurate magnetic structure
4-dim irrep with 4 k-vectors in its star. The spin arrangement involves a pair (k,-k) of this star, with the OP along a general direction (arbitrary phase). This arbitrary phase is however fixed by the choice of origin along x4 done by the form chosen for the MSSG operations transforming x4 into -x4.
;

_parent_space_group.name_H-M_alt  "P 4/n m m"
_parent_space_group.IT_number             129
_parent_space_group.transform_Pp_abc  "a,b,c;1/4,1/4,0"

_cell_modulation_dimension               1

loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 0.137000 0.137000 0.500000


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

_space_group.magn_ssg_name  "Cmmc1'(0,b,1/2)s0ss"
_space_group.magn_point_group_name  "mmm1'"
_space_group.magn_point_group_number  8.2.25
_cell_length_a                 4.3976(3)
_cell_length_b                 4.3976(3)
_cell_length_c                 10.30644(9)
_cell_angle_alpha              90
_cell_angle_beta               90
_cell_angle_gamma              90

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,x3-x4+1/2,+1
3 x2,x1,-x3,-x3+x4,+1
4 -x2,-x1,-x3,-x4+1/2,+1
5 -x1+1/2,-x2+1/2,-x3,-x4,+1
6 x1+1/2,x2+1/2,-x3,-x3+x4+1/2,+1
7 -x2+1/2,-x1+1/2,x3,x3-x4,+1
8 x2+1/2,x1+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
2 x1,x2,x3,x4+1/2,-1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce 0 0.5 0.74522 1
Au Au -0.5 0.5 0.5 1
Sb1 Sb 0 0 0 1
Sb2 Sb 0 0.5 0.331921 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
Ce 0 0 0 0,0,0 0.0 ? ?

loop_
_atom_site_Fourier_wave_vector.seq_id
_atom_site_Fourier_wave_vector.q1_coeff
1 1

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
Ce x 1 0 0 mxc1 -1.03049*mxc1
Ce y 1 0 0 mxc1 -1.03049*mxc1
Ce z 1 0.47(2) 0.46(2) mzc1 0.97041*mzc1

