#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 10/08/2022

data_5yOhtAoR
_audit_creation_date            2022-10-08
_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                    "Ba0.67 La0.33 Fe1 O3"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW MATERIALS"
_citation_journal_volume        6
_citation_page_first            .
_citation_page_last             .
_citation_article_id            094401
_citation_year                  2022
_citation_DOI                   10.1103/PhysRevMaterials.6.094401

loop_
_citation_author_name
"M. Onose"
"H. Takahashi"
"T. Saito"
"T. Kamiyama"
"R. Takahashi"
"H. Wadati"
"S. Kitao"
"M. Seto"
"H. Sagayama"
"Y. Yamasaki"
"T. Sato"
"F. Kagawa"
"S. Ishiwata"

_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     170
_experiment_temperature     150

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mR4+ 3 3 special primary 1 .

_exptl_crystal_magnetic_properties_details
;
NPD
Another magnetic phase is reported below 140K. The description of its magnetic structure in the paper has some inconsistencies and has not been introduced in this database. 
The errors on the values of the Fe moment components seem to be underestimated
;

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

_parent_space_group.name_H-M_alt  'P m -3 m'
_parent_space_group.IT_number                       221
_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  '1/2b+1/2c,a,1/2b-1/2c;0,0,0'

_space_group_magn.number_BNS  74.562
_space_group_magn.name_BNS  "I_b m m a"
_space_group_magn.point_group_name  "mmm1'"
_space_group_magn.point_group_number  "8.2.25"
_cell_length_a                 7.87240
_cell_length_b                 7.87240
_cell_length_c                 7.87240
_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 -x,z,y,+1 
3 x+1/2,-y,-z,+1 
4 -x+1/2,-z,-y,+1 
5 -x,-y,-z,+1 
6 x,-z,-y,+1 
7 -x+1/2,y,z,+1 
8 x+1/2,z,y,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x,y+1/2,z+1/2,+1 
3 x+1/2,y,z+1/2,+1 
4 x+1/2,y+1/2,z,+1 
5 x,y,z+1/2,-1 
6 x,y+1/2,z,-1 
7 x+1/2,y,z,-1 
8 x+1/2,y+1/2,z+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
Fe1 Fe 0.00000 0.00000 0.00000 1.
Ba1 Ba 0.25000 0.25000 0.25000 0.67
La1 La 0.25000 0.25000 0.25000 0.33
O1_1 O 0.25000 0.00000 0.00000 1.
O1_2 O 0.00000 0.25000 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
Fe1 0.0 0.6165(5) 0.6165(5) 0,my,my 0.87 ? ?

