#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 09/23/2024
# From a file submitted by V. Pomjakushin

data_5yOhtAoR
_audit_creation_date            2024-09-23
_audit_creation_method          "Bilbao Crystallographic Server"

_chemical_name_systematic
;
;
_chemical_name_common                    "Ce3TiBi5"
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    "Ce3 Ti1 Bi5"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        109
_citation_page_first            .
_citation_page_last             .
_citation_article_id            L140405
_citation_year                  2024
_citation_DOI                   10.1103/PhysRevB.109.L140405

loop_
_citation_author_name
"N. Gauthier"
"R. Sibille"
"V. Pomjakushin"
"O.S. Fjellvag"
"J. Fraser"
"M. Desmarais"
"A.D. Bianchi"
"J.A. Quilliam"

_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     5
_experiment_temperature     1.7

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mDT2 2 1 general primary 2 .

_exptl_crystal_magnetic_properties_details
;
NPD and neutron single crystal diffraction
;

_active_magnetic_irreps_details
;
1k incommensurate magnetic structure
2-dim  (k,-k) irrep along a general direction (global phase is arbitrary. it is fixed by the origin chosen for the MSSG along x4)
;

_parent_space_group.name_H-M_alt  "P6_3/mcm"
_parent_space_group.IT_number     193
_parent_space_group.transform_Pp_abc  "a,b,c;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 0.386


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

_space_group.magn_ssg_name "P6_3/mcm.1'(0,0,g)00sss"
_space_group.magn_point_group_name     "6/mmm.1'"
_space_group.magn_point_group_number  "27.2.101"
_cell_length_a     9.58146
_cell_length_b     9.58146
_cell_length_c     6.40091
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000


loop_
_space_group_symop_magn_ssg_operation.id
_space_group_symop_magn_ssg_operation.algebraic
1 x1,x2,x3,x4,+1
2 x1-x2,x1,x3+1/2,x4,+1
3 -x2,x1-x2,x3,x4,+1
4 -x1,-x2,x3+1/2,x4,+1
5 -x1+x2,-x1,x3,x4,+1
6 x2,-x1+x2,x3+1/2,x4,+1
7 x1-x2,-x2,-x3+1/2,-x4+1/2,+1
8 x1,x1-x2,-x3,-x4+1/2,+1
9 x2,x1,-x3+1/2,-x4+1/2,+1
10 -x1+x2,x2,-x3,-x4+1/2,+1
11 -x1,-x1+x2,-x3+1/2,-x4+1/2,+1
12 -x2,-x1,-x3,-x4+1/2,+1
13 -x1,-x2,-x3,-x4,+1
14 -x1+x2,-x1,-x3+1/2,-x4,+1
15 x2,-x1+x2,-x3,-x4,+1
16 x1,x2,-x3+1/2,-x4,+1
17 x1-x2,x1,-x3,-x4,+1
18 -x2,x1-x2,-x3+1/2,-x4,+1
19 -x1+x2,x2,x3+1/2,x4+1/2,+1
20 -x1,-x1+x2,x3,x4+1/2,+1
21 -x2,-x1,x3+1/2,x4+1/2,+1
22 x1-x2,-x2,x3,x4+1/2,+1
23 x1,x1-x2,x3+1/2,x4+1/2,+1
24 x2,x1,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
Bi1 Bi 0.25613 0.00000 0.25000 1
Bi2 Bi 0.33333 0.66667 0.00000 1
Ce1 Ce 0.6179 0.00000 0.25000 1
Ti1 Ti 0.00000 0.00000 0.00000 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
Ce1 0.00000 0.00000 0.00000 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
Ce1 x 1 0.00000 -0.50 0 Mxs1
Ce1 y 1 0.00000 0.00000 0 0
Ce1 z 1 -0.50 0.00000 Mzc1 0

