#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 14/09/2018 22:37:37

data_5yOhtAoR
_audit_creation_date            2018-09-14
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "PHYSICAL REVIEW LETTERS"
_citation_journal_volume        121
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            117601
_citation_year                  2018
_citation_DOI                   10.1103/PhysRevLett.121.117601

loop_
_citation_author_name
"A. Garcia-Castro"
"W. Ibarra-Hernandez"
"E. Bousquet"
"A.H. Romero"




_atomic_positions_source_database_code_ICSD  9930
_atomic_positions_source_other               .

_transition_temperature  275
_experiment_temperature  .

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM2 1  1  .  primary  2  .

_exptl_crystal_magnetic_properties_details
;
DFT calculation
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (4 possible)
Weak FM along z
Ferroelectric. Multiferroic.
Virtual parent paraelectric phase with Cmcm space group
When considered from the parent Cmcm symmetry, the weak FM mz component is a secondary  component, which is switchable with the polarization.
The allowed mz component is correlated with the structural polar distortion reducing the symmetry to Cmc2_1.
;

_parent_space_group.name_H-M_alt  'C  m  c  2_1'
_parent_space_group.IT_number                       36
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 0]

_parent_space_group.child_transform_Pp_abc  'a,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,0,0'



_space_group_magn.number_BNS  36.176
_space_group_magn.name_BNS  "C  m' c' 2_1"
_cell_length_a             4.47600
_cell_length_b             13.97200
_cell_length_c             5.55100
_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,-y,z+1/2,+1
3 -x,y,z,-1
4 x,-y,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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ba1 Ba 0.00000 0.13700 0.00000
Cu1 Cu 0.00000 0.40740 0.02390
F1 F 0.00000 0.48120 0.33650
F2 F 0.00000 0.30200 0.24270
F3 F 0.00000 0.32910 0.75500
F4 F 0.00000 0.93210 0.03500

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Cu1 0.00000 0.829 0.059 0,my,mz
