#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 04/21/2023

data_5yOhtAoR
_audit_creation_date            2023-04-21
_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                    "Ho1 Bi1"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        107
_citation_page_first            .
_citation_page_last             .
_citation_article_id            104423
_citation_year                  2023
_citation_DOI                   10.1103/PhysRevB.107.104423

loop_
_citation_author_name
"J. Gaudet"
"H.-Y. Yang"
"E. M. Smith"
"T. Halloran"
"J. P. Clancy"
"J. A. Rodriguez-Rivera"
"G. Xu"
"Y. Zhao"
"W. C. Chen"
"G. Sala"
"A. A. Aczel"
"B. D. Gaulin"
"F. Tafti"
"C. Broholm"

_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     5.7
_experiment_temperature     1.6

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mL3+ 8 2 special primary 1 .
mL2+ 4 1 . secondary 1 yes

_exptl_crystal_magnetic_properties_details
;
NSD and polarized NSD
A tetragonal distortion with respect to the parent cubic symmetry is observed, but the reported magnetic order breaks the symmetry of the system upto a monoclinic one, from which the reported tetragonal space group is a supergroup.
Neutron experiments could not distinguish between several possibilities for the direction of the moments. Other experiments and some modelling are mentioned to prefer the direction that is reported.
;

_active_magnetic_irreps_details
;
1k magnetic structure
2-dim irrep along special as primary
1-dim irrep as secondary and significantly present in the reported arrangement
Despite its apparent simplicity, the collinearity along one of the parent cubic axes of the model, instead of the (1,1,1) direction, requires the presence of spin components according to two different irreps of the parent space group, in a very specific combination.  
;

_parent_space_group.name_H-M_alt  'F m -3 m'
_parent_space_group.IT_number                       225
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/2 1/2 1/2]

_parent_space_group.child_transform_Pp_abc  '2a,2b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '3/4a+3/4b+1/2c,-1/4a+1/4b,a+b+c;0,0,0'


_space_group_magn.number_BNS  15.90
_space_group_magn.name_BNS  "C_c 2/c"
_space_group_magn.point_group_name  "2/m1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 12.415
_cell_length_b                 12.415
_cell_length_c                 12.4286
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_cell_angle_gamma              90.00

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 -y+1/2,-x+1/2,-z+1/2,+1 
3 -x,-y,-z,+1 
4 y+1/2,x+1/2,z+1/2,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x,y+1/4,z+3/4,+1 
3 x,y+1/2,z+1/2,+1 
4 x,y+3/4,z+1/4,+1 
5 x+1/4,y,z+3/4,+1 
6 x+1/4,y+1/4,z+1/2,+1 
7 x+1/4,y+1/2,z+1/4,+1 
8 x+1/4,y+3/4,z,+1 
9 x+1/2,y,z+1/2,+1 
10 x+1/2,y+1/4,z+1/4,+1 
11 x+1/2,y+1/2,z,+1 
12 x+1/2,y+3/4,z+3/4,+1 
13 x+3/4,y,z+1/4,+1 
14 x+3/4,y+1/4,z,+1 
15 x+3/4,y+1/2,z+3/4,+1 
16 x+3/4,y+3/4,z+1/2,+1 
17 x+1/2,y+1/2,z+1/2,-1 
18 x+1/2,y+3/4,z+1/4,-1 
19 x+1/2,y,z,-1 
20 x+1/2,y+1/4,z+3/4,-1 
21 x+3/4,y+1/2,z+1/4,-1 
22 x+3/4,y+3/4,z,-1 
23 x+3/4,y,z+3/4,-1 
24 x+3/4,y+1/4,z+1/2,-1 
25 x,y+1/2,z,-1 
26 x,y+3/4,z+3/4,-1 
27 x,y,z+1/2,-1 
28 x,y+1/4,z+1/4,-1 
29 x+1/4,y+1/2,z+3/4,-1 
30 x+1/4,y+3/4,z+1/2,-1 
31 x+1/4,y,z+1/4,-1 
32 x+1/4,y+1/4,z,-1 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho1 Ho 0.00000 0.00000 0.00000 1
Bi1 Bi 0.25000 0.25000 0.25000 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
Ho1 0.0 0.0 10.3(6) mx,mx,mz 10.3(6) ? ?

