#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 16:57:29
# Database entry: 0.117 LuFeO3
# Cif-like file for the case 0.117


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                    'Lu Fe O3'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW LETTERS"
_citation_journal_volume        114
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            217602
_citation_year                  2015
_citation_DOI                   10.1103/PhysRevLett.114.217602

loop_
_citation_author_name
"S.M. Disseler"
"J.A. Borchers"
"C.M. Brooks"
"J.A. Mundy"
"J.A. Moyer"
"D.A. Hillsberry"
"E.L. Thies"
"D.A. Tenne"
"J. Heron"
"M.E. Holtz"
"J.D. Clarkson"
"G.M. Stiehl"
"P. Schiffer"
"D.A. Muller"
"D.G. Schlom"
"W.D. Ratcliff"






_atomic_positions_source_database_code_ICSD   183152
_atomic_positions_source_other               .

_transition_temperature     155
_experiment_temperature     ?

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
? ? ? ? ? ? ?

_exptl_crystal_magnetic_properties_details
;
Thin film
Multiferroic type I
weak FM along c
Other models and transition temperatures have been reported (Phys. Rev. Lett. 110, 237601 (2013))
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep active: equivalence of MSG and irrep assignment
Paraelectric parent symmetry P6_3/mmc. The symmetry of AFM mx without structural distortion is P6_3/m'c'm'. The weak FM is a secondary mode with respect to the paraelectric parent symmetry.
;

_parent_space_group.name_H-M_alt  'P  6_3c  m'
_parent_space_group.IT_number                       185
_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  185.201
_space_group_magn.name_BNS  "P  6_3c'  m'  "
_space_group_magn.point_group_name  "6m'm'"
_space_group_magn.point_group_number  "25.4.94"
_cell_length_a                 5.96520
_cell_length_b                 5.96520
_cell_length_c                 11.70220
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_cell_angle_gamma              120.00

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1
2 x-y,x,z+1/2,+1
3 -y,x-y,z,+1
4 -x,-y,z+1/2,+1
5 -x+y,-x,z,+1
6 y,-x+y,z+1/2,+1
7 -x+y,y,z+1/2,-1
8 -y,-x,z+1/2,-1
9 x,x-y,z+1/2,-1
10 -x,-x+y,z,-1
11 x-y,-y,z,-1
12 y,x,z,-1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,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
Lu1 Lu 0.00000 0.00000 0.27207 1
Lu2 Lu 0.33330 0.66670 0.23320 1
Fe1 Fe 0.33300 0.00000 0.00000 1
O1 O 0.30300 0.00000 0.15420 1
O2 O 0.64900 0.00000 0.33200 1
O3 O 0.00000 0.00000 0.47200 1
O4 O 0.33330 0.66670 0.01700 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 2.9(5) 0.0 0.0 mx,0,mz

