#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 16:48:12
# Database entry: 0.21 PbNiO3
# Cif-like file for the case 0.21


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                    'Pb Ni O3'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        86
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            014116
_citation_year                  2012
_citation_DOI                   10.1103/physrevb.86.014116

loop_
_citation_author_name
"X.F. Hao"
"A. Stroppa"
"S. Picozzi"
"A. Filippetti"
"C. Franchini"






_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     ?
_experiment_temperature     ?

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM1 1 1 . primary . .

_exptl_crystal_magnetic_properties_details
;
DFT calculation. Ab-initio HSE calculation.
Multiferroic
;

_active_magnetic_irreps_details
;
1k mgnetic structure
k-maximal magnetic symmetry
1-dim irrep active
;

_parent_space_group.name_H-M_alt  'R  3c'
_parent_space_group.IT_number                       161
_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  161.69
_space_group_magn.name_BNS  "R  3c"
_space_group_magn.point_group_name  "3m"
_space_group_magn.point_group_number  "19.1.68"
_cell_length_a                 5.359
_cell_length_b                 5.359
_cell_length_c                 14.209
_cell_angle_alpha              90.0000
_cell_angle_beta               90.0000
_cell_angle_gamma              120.0000

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1
2 -y,x-y,z,+1
3 -x+y,-x,z,+1
4 -x+y,y,z+1/2,+1
5 -y,-x,z+1/2,+1
6 x,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+1/3,y+2/3,z+2/3,+1
3 x+2/3,y+1/3,z+1/3,+1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb 0.00000 0.00000 0.28980 1
O O 0.04680 0.35790 0.06870 1
Ni Ni 0.00000 0.00000 0.00000 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
Ni 0.0 0.0 1.69 0,0,mz

