#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 16:52:27
# Database entry: 0.67 BiFe0.5Sc0.5O3
# Cif-like file for the case 0.67


data_5yOhtAoR
_audit_creation_date            2017-11-19
_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                    'Bi Fe0 .5Sc0 .5O3'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        89
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            174414
_citation_year                  2014
_citation_DOI                   10.1103/PhysRevB.89.174414

loop_
_citation_author_name
"D.D. Khalyavin"
"A.N. Salak"
"N.M. Olekhnovich"
"A.V. Pushkarev"
"Y.V. Radyush"
"P. Manuel"
"I.P. Raevski"
"M.L. Zheludkevich"
"M.G.S. Ferreira"






_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     220
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM4 1 1 . primary . .

_exptl_crystal_magnetic_properties_details
;
NPD
weak ferromagnetism is allowed along the b-axis.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
allowed ferromagnetic my component. It transforms as mGM4.
;

_parent_space_group.name_H-M_alt  'I  m  a  2'
_parent_space_group.IT_number                       46
_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  46.243
_space_group_magn.name_BNS  "I  m'  a  2'"
_space_group_magn.point_group_name  "m'm2'"
_space_group_magn.point_group_number  "7.3.22"
_cell_length_a                 7.8749
_cell_length_b                 5.7554
_cell_length_c                 5.8042
_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+1/2,-y,z,+1
3 -x,-y,z,-1
4 -x+1/2,y,z,-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+1/2,+1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi 0.25000 0.52000 -0.07480 1.0000
Fe Fe 0.00000 0.00000 0.00000 0.5000
Sc Sc 0.00000 0.00000 0.00000 0.5000
O1 O 0.04720 0.76870 0.28550 1.0000
O2 O 0.25000 0.07260 0.06520 1.0000

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Fe 2.2 0.0 0.0 mx,my,0
Sc 2.2 0.0 0.0 mx,my,0

