#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 01/15/2026 21:36:36
# Generated from a file submitted by V. Caignaert

data_5yOhtAoR
_audit_creation_date            2026-01-15
_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 Ho1 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
;
PND
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 parent 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                 12.5747(4)
_cell_length_b                 12.1302(4)
_cell_length_c                 15.5633(4)
_cell_angle_alpha              90.0000
_cell_angle_beta               92.377(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 0.15618 0.12507 0.01297 1
Ba1_2 Ba 0.34382 0.37507 0.23703 1
Ba2_1 Ba 0.11506 0.11318 0.25447 1
Ba2_2 Ba 0.38494 0.36318 0.99553 1
Ho_1 Ho 0.86772 0.12807 0.11679 1
Ho_2 Ho 0.63228 0.37806 0.13321 1
Fe_1 Fe 0.91309 0.12483 0.37785 1
Fe_2 Fe 0.58691 0.37483 0.87215 1
O1_1 O 0.87644 0.13392 0.26189 1
O1_2 O 0.62356 0.38392 0.98811 1
O2_1 O 0.32036 0.11410 0.21954 1
O2_2 O 0.17964 0.36410 0.03046 1
O3_1 O 0.22522 0.02796 0.38947 1
O3_2 O 0.27478 0.27796 0.86053 1
O4_1 O 0.52250 0.02479 0.14180 1
O4_2 O 0.97750 0.27479 0.10820 1
O5_1 O 0.48654 0.27438 0.13914 1
O5_2 O 0.01346 0.52438 0.11086 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
Ho_1 -5.82(7) 6.90(7) 0.37(5) mx,my,mz 9.04 ? ?
Ho_2 -5.82(7) -6.90(7) 0.37(5) mx,my,mz 9.04 ? ?
Fe_1 -2.50(12) 3.37(10) -0.20(6) mx,my,mz 4.20 ? ?
Fe_2 -2.50(12) -3.37(10) -0.20(6) mx,my,mz 4.20 ? ?

