#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 06/07/2025
# From a file submitted by V. Caignaert

data_5yOhtAoR
_audit_creation_date            2025-06-07
_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                    "Ba2 Y1 Fe O5"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "J. Magn. Magn. Mater."
_citation_journal_volume        629
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            173249
_citation_year                  2025
_citation_DOI                   10.1016/j.jmmm.2025.173249

loop_
_citation_author_name
"V. Caignaert"
"Y. Breard"
"A. K. K. Kundu"
"B. Raveau"
"B. Gonano"
"V. Hardy"

_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     5.5
_experiment_temperature     1.7

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mD1+D2+ 2 2 general primary . .

_exptl_crystal_magnetic_properties_details
;
NPD
;

_active_magnetic_irreps_details
;
1k magnetic structure
2-dim physically irreducible irrep as primary
;

_parent_space_group.name_H-M_alt  'P 2_1/n'
_parent_space_group.IT_number                       14
_parent_space_group.transform_Pp_abc  'a,b,-a+c'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 1/2 1/2]

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


_space_group_magn.number_BNS  2.7
_space_group_magn.name_BNS  "P_S -1"
_space_group_magn.point_group_name  "-1.1'"
_space_group_magn.point_group_number  "2.2.4"
_cell_length_a                 12.5704(4)
_cell_length_b                 12.1372(4)
_cell_length_c                 15.5788(4)
_cell_angle_alpha              90.0000
_cell_angle_beta               92.291(2)
_cell_angle_gamma              90.0000

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 -x,-y,-z,-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,y+1/2,z,-1 
4 x,y,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
Ba1_1 Ba 0.15290 0.12925 0.00880 1
Ba1_2 Ba 0.34710 0.37925 0.24120 1
Ba2_1 Ba 0.11680 0.12795 0.25435 1
Ba2_2 Ba 0.38320 0.37795 0.99565 1
Y1_1 Y 0.86996 0.12752 0.11528 1
Y1_2 Y 0.63004 0.37752 0.13472 1
Fe1_1 Fe 0.91587 0.11721 0.37872 1
Fe1_2 Fe 0.58413 0.36721 0.87128 1
O1_1 O 0.87298 0.13084 0.26177 1
O1_2 O 0.62702 0.38084 0.98823 1
O2_1 O 0.31892 0.11695 0.21612 1
O2_2 O 0.18108 0.36695 0.03388 1
O3_1 O 0.22605 0.02504 0.37639 1
O3_2 O 0.27395 0.27504 0.87361 1
O4_1 O 0.52162 0.02330 0.14280 1
O4_2 O 0.97838 0.27330 0.10720 1
O5_1 O 0.48012 0.27033 0.13614 1
O5_2 O 0.01988 0.52033 0.11386 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_1 0.24(25) 3.79(8) 1.39(16) mx,my,mz 4.04 ? ?
Fe1_2 1.60(22) -3.38(13) 1.60(24) mx,my,mz 4.04 ? ?

