#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 01/22/2026
# Generated from an initial file submitted by V. Caignaert

data_5yOhtAoR
_audit_creation_date            2026-01-22
_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 Dy1 Fe1 O5'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        112
_citation_page_first            144425
_citation_page_last             ?
_citation_article_id            .
_citation_year                  2025
_citation_DOI                   10.1103/xdgh-1vr4

loop_
_citation_author_name
"V. Hardy"
"V. Caignaert"
"F. Veillon"
"F. Guillou"
"Y. Bréard"
"B. Raveau"
"M. Avdeev"
"B. Gonano"

_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     9.3
_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
Parent space group in a non-standard P2_1/n setting
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
2-dim physically irreducible irrep along a general direction
The propagation vector in the standard P2_1/c setting is also (0 1/2 1/2)
;

_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;0,0,0'

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;0,0,0'


_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                 12.6019(5)
_cell_length_b                 12.1494(5)
_cell_length_c                 15.5842(5)
_cell_angle_alpha              90.0000
_cell_angle_beta               92.448(3)
_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 0.15549 0.12402 0.00980 1
Ba1_2 Ba 0.34451 0.37402 0.24019 1
Ba2_1 Ba 0.11116 0.13007 0.25200 1
Ba2_2 Ba 0.38884 0.38007 0.99800 1
Dy_1 Dy 0.87206 0.12862 0.11318 1
Dy_2 Dy 0.62794 0.37862 0.13682 1
Fe_1 Fe 0.91266 0.11265 0.38099 1
Fe_2 Fe 0.58734 0.36265 0.86901 1
O1_1 O 0.87485 0.13386 0.25799 1
O1_2 O 0.62515 0.38386 0.99201 1
O2_1 O 0.31272 0.11256 0.21598 1
O2_2 O 0.18728 0.36257 0.03402 1
O3_1 O 0.23402 0.01738 0.37957 1
O3_2 O 0.26598 0.26738 0.87043 1
O4_1 O 0.52479 0.03266 0.14220 1
O4_2 O 0.97521 0.28266 0.10780 1
O5_1 O 0.47074 0.27215 0.13423 1
O5_2 O 0.02926 0.52215 0.11577 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
Dy_1 5.55(14) 6.79(16) -0.58(10) mx,my,mz 8.80 ? ?
Dy_2 5.55(14) -6.79(16) -0.58(10) mx,my,mz 8.80 ? ?
Fe_1 1.8(3) 4.0(3) 0.56(11) mx,my,mz 4.41 ? ?
Fe_2 1.8(3) -4.0(3) 0.56(11) mx,my,mz 4.41 ? ?

