#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 10/26/2020

data_5yOhtAoR
_audit_creation_date            2020-10-26
_audit_creation_method          "Bilbao Crystallographic Server"


_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    “Gd2 Ba Cu O5”
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW RESEARCH"
_citation_journal_volume        2
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            023271
_citation_year                  2020
_citation_DOI                   10.1103/PhysRevResearch.2.023271

loop_
_citation_author_name
"P. Yanda"
"I. V. Golosovsky"
"I. Mirebeau"
"N. V. Ter-Oganessian"
"J. Rodriguez-Carvajal"
"A. Sundaresan"

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     6
_experiment_temperature     1.3

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mZ2 2 2 special primary 12 .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure (except lattice parameters) from a determination at room temperature.
Between 11.8K and 6K an incommensurate magnetic phase is observed with (0,0,g) with g close to 0.5. 
The present model varies slightly from the one represented graphically in the original article, and it is in accordance with a planned corrigendum of the article (private communication from J. Rodriguez-Carvajal).
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (4 possible)
2-dim irrep along a special direction as primary
Polar along x in the parent Pnma setting
Type II multiferroic (spin induced ferroelectricity along x)
;

_parent_space_group.name_H-M_alt  'P n m a'
_parent_space_group.IT_number                       62
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

_parent_space_group.child_transform_Pp_abc  'a,b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc   'c,b,-a;0,1/4,1/8'


_space_group_magn.number_BNS  29.104
_space_group_magn.name_BNS  "P_a c a 2_1"
_space_group_magn.point_group_name  "mm21'"
_space_group_magn.point_group_number  "7.2.21"
_cell_length_a                 12.2185
_cell_length_b                 5.67790
_cell_length_c                 14.3290
_cell_angle_alpha              90.0000
_cell_angle_beta               90.0000
_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+1/2,z+1/2,+1 
3 x+1/2,y,-z+3/4,+1 
4 x+1/2,-y+1/2,-z+1/4,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 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
Gd1_1 Gd 0.28860 0.25000 0.05780 1
Gd1_2 Gd 0.21140 0.75000 0.30780 1
Gd2_1 Gd 0.07380 0.25000 0.19077 1
Gd2_2 Gd 0.42620 0.75000 0.44077 1
Cu_1 Cu 0.65950 0.25000 0.35645 1
Cu_2 Cu 0.84048 0.75000 0.60645 1
Ba1_1 Ba 0.90560 0.25000 0.46565 1 
Ba1_2 Ba  0.59440 0.75000 0.71565 1
O1_1 O 0.43250 0.98800 0.08525  1
O1_2 O  0.06750 0.01200 0.33525 1
O2_1 O 0.22510 0.50500 0.17250  1
O2_2 O  0.27490 0.49500 0.42250 1
O3_1 O 0.09400 0.25000 0.03450  1
O3_2 O  0.40600 0.75000 0.28450 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
Gd1_1 -6.75(8) 0.0 -1.295(16) mx,0,mz  6.87
Gd1_2 -0.347(4) 0.0 6.86(8) mx,0,mz    6.87
Gd2_1 6.17(9) 0.0 2.38(3) mx,0,mz      6.61
Gd2_2 -2.56(4) 0.0 -6.10(9) mx,0,mz    6.61
Cu_1 0.272(3) 0.0 -0.969(10) mx,0,mz   1.01
Cu_2 -0.330(4) 0.0 -0.950(10) mx,0,mz  1.01

