#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 03/16/2025

data_5yOhtAoR
_audit_creation_date            2025-03-16
_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                    "La1 Mn1 Au5"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Chem. Mater."
_citation_journal_volume        36
_citation_page_first            3546
_citation_page_last             3554
_citation_article_id            .
_citation_year                  2024
_citation_DOI                   10.1021/acs.chemmater.3c02170

loop_
_citation_author_name
"Stefanie Siebeneichler"
"Alexander Ovchinnikov"
"Denis Sheptyakov"
"Anja-Verena Mudring"

_temperature_position_structure         295
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     160
_experiment_temperature     1

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mA4 2 2 special primary 1 .

_exptl_crystal_magnetic_properties_details
;
NPD
Positional structure from a determination at room temperature
Slight mixed Au-Mn occupancy of one of the Au sites
Structure described in the standard setting of the MSG
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
2-dim irrep along a special direction
;

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


_space_group_magn.number_BNS  108.238
_space_group_magn.name_BNS  "I_c 4 c m"
_space_group_magn.point_group_name  "4mm1'"
_space_group_magn.point_group_number  "13.2.45"
_cell_length_a                 10.06100
_cell_length_b                 10.06100
_cell_length_c                 10.76780
_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,x,z,+1 
3 y,-x,z,+1 
4 -x,-y,z,+1 
5 -x,y,z+1/2,+1 
6 x,-y,z+1/2,+1 
7 -y,-x,z+1/2,+1 
8 y,x,z+1/2,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x+1/2,y+1/2,z+1/2,+1 
3 x,y,z+1/2,-1 
4 x+1/2,y+1/2,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
La1_1 La 0.00000 0.00000 0.37945 1.
La1_2 La 0.00000 0.50000 0.62055 1.
Mn1 Mn 0.25000 0.25000 0.25000 1.
Au1_1 Au 0.00000 0.80400 0.12812 1.
Au1_2 Au 0.00000 0.30400 0.87188 1.
Au2 Au 0.25000 0.25000 0.00000 0.931
Mn2 Mn 0.25000 0.25000 0.00000 0.069

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
Mn1 2.85 2.85 0.0 mx,mx,0 4.03 ? ?

