#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:19:33
# Database entry: 1.192 SmMn2O5
# Cif-like file for the case 1.192


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                    'Sm Mn2 O5'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Physical Review B"
_citation_journal_volume        95
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            184112
_citation_year                  2017
_citation_DOI                   10.1103/PhysRevB.95.184112

loop_
_citation_author_name
"G. Yahia"
"F. Damay"
"S. Chattopadhyay"
"V. Baledent"
"W. Peng"
"E. Elkaim"
"M. Whitaker"
"M. Greenblatt"
"M.-B. Lepetit"
"P. Foury-Leylekian"




_atomic_positions_source_database_code_ICSD   84671
_atomic_positions_source_other               .

_transition_temperature     28
_experiment_temperature     6

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mX1 2 2 special primary 7 .

_exptl_crystal_magnetic_properties_details
;
Positional structure from a room temperature model (icsd 84671)
Anomalies at three different temperatures are reported. Two additional incommensurate magnetic phases are at play. They coexist with the commensurate one; one at higher temperatures and one at lower ones.
Multiferroic with electric polarization along the b direction (parent Pbam setting).
Magnetic moments of the Mn atoms are only approximate as they were taken from a figure in the supplemental material.
;

_active_magnetic_irreps_details
;
k-maximal magnetic symmetry
A single 2-dim irrep is active
The magnetic symmetry is orthorhombic. Monoclinic symmetry assignment in the original article is incorrect.
Magnetic order breaks the symmetry into a polar phase along b (type II multiferroic)
;

_parent_space_group.name_H-M_alt  'P  b  a  m'
_parent_space_group.IT_number                       55
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

_parent_space_group.child_transform_Pp_abc  '2a,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'c,a,b;7/8,0,0'


_space_group_magn.number_BNS  26.72
_space_group_magn.name_BNS  "P_b  m  c  2_1"
_space_group_magn.point_group_name  "mm21'"
_space_group_magn.point_group_number  "7.2.21"
_cell_length_a                 14.86640
_cell_length_b                 8.58720
_cell_length_c                 5.69560
_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+3/4,y+1/2,-z,+1
3 x,y,-z,+1
4 -x+3/4,y+1/2,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,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
Sm1_1 Sm 0.07065 0.17200 0.00000 1
Sm1_2 Sm 0.92935 0.82800 0.00000 1
Mn1 Mn 0.00000 0.50000 0.26400 1
Mn2_1 Mn 0.20545 0.35050 0.50000 1
Mn2_2 Mn 0.79455 0.64950 0.50000 1
O1 O 0.00000 0.00000 0.29880 1
O2_1 O 0.08270 0.44600 0.00000 1
O2_2 O 0.91730 0.55400 0.00000 1
O3_1 O 0.07340 0.43070 0.50000 1
O3_2 O 0.92660 0.56930 0.50000 1
O4_1 O 0.20210 0.20410 0.25830 1
O4_2 O 0.79790 0.79590 0.25830 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
Sm1_1 0.0 0.0 0.43 0,0,mz
Sm1_2 0.0 0.0 -0.43 0,0,mz
Mn1 0.0 0.0 1.6 mx,my,mz
Mn2_1 0.0 0.0 -3. 0,0,mz
Mn2_2 0.0 0.0 -3. 0,0,mz

