#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:13:25
# Database entry: 1.120 BaFe2Se3
# Cif-like file for the case 1.120


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                    'Ba Fe2 Se3'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        84
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            180409(R)
_citation_year                  2011
_citation_DOI                   10.1103/PhysRevB.84.180409

loop_
_citation_author_name
"J.M. Caron"
"J.R. Neilson"
"D.C. Miller"
"A. Llobet"
"T.M. McQueen"




_atomic_positions_source_database_code_ICSD   424315
_atomic_positions_source_other               .

_transition_temperature     256
_experiment_temperature     5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mR1R2 4 4 special primary 12 .

_exptl_crystal_magnetic_properties_details
;
NPD
64 configurations tested
local magneto-structural distortions detected, but modelling was kept within Pnma symmetry
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (3 possible, two of them polar)
polar symmetry. If insulator, it should a type II multiferroic with magnetically induced polarization on the bc plane.
Multiferroic behavior has indeed been predicted in a subsequent article (PRL 113, 187204 (2014)), but  effective space group symmetry considered is wrong.
The effective space for the any possible magnetically induced distortion is Pc with the monoclinic direction along a.
The physically irreducible irrep mR1R2 is the only one that exists, i.e. assuming a single irrep for the spin configuration does not introduce any restriction in this case.
;

_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 [1/2 1/2 1/2]

_parent_space_group.child_transform_Pp_abc  '2a,2b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '-b,a,-1/2b+1/2c;1/8,0,3/4'


_space_group_magn.number_BNS  9.41
_space_group_magn.name_BNS  "C_a  c"
_space_group_magn.point_group_name  "m1'"
_space_group_magn.point_group_number  "4.2.10"
_cell_length_a                 23.76690
_cell_length_b                 10.82820
_cell_length_c                 18.28170
_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+1/4,y+3/4,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+1/2,z+1/2,+1
3 x+1/2,y,z+1/2,+1
4 x+1/2,y+1/2,z,+1
5 x,y+1/2,z,-1
6 x,y,z+1/2,-1
7 x+1/2,y+1/2,z+1/2,-1
8 x+1/2,y,z,-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 0.09300 0.12500 0.25850 1
Ba1_2 Ba 0.90700 0.37500 0.74150 1
Fe1_1 Fe 0.24635 0.00100 0.17675 1
Fe1_2 Fe 0.00365 0.99900 0.42675 1
Fe1_3 Fe 0.75365 0.25100 0.82325 1
Fe1_4 Fe 0.49635 0.24900 0.07325 1
Se1_1 Se 0.17750 0.12500 0.11650 1
Se1_2 Se 0.82250 0.37500 0.88350 1
Se2_1 Se 0.31450 0.12500 0.24500 1
Se2_2 Se 0.68550 0.37500 0.75500 1
Se3_1 Se 0.20100 0.12500 0.40900 1
Se3_2 Se 0.79900 0.37500 0.59100 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
Fe1_1 2.80(8) 0.0 0.0 mx,my,mz
Fe1_2 -2.8 0.0 0.0 mx,my,mz
Fe1_3 -2.8 0.0 0.0 mx,my,mz
Fe1_4 -2.8 0.0 0.0 mx,my,mz

