#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:09:38
# Database entry: 1.54 GdMn2O5
# Cif-like file for the case 1.54


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


_citation_journal_abbrev        "PHYSICAL REVIEW LETTERS"
_citation_journal_volume        110
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            137203
_citation_year                  2013
_citation_DOI                   10.1103/physrevlett.110.137203

loop_
_citation_author_name
"N. Lee"
"C. Vecchini"
"Y.J. Choi"
"L.C. Chapon"
"A. Bombardi"
"P.G. Radaelli"
"S.-W. Cheong"





_atomic_positions_source_database_code_ICSD   97046
_atomic_positions_source_other               .

_transition_temperature     26
_experiment_temperature     5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mX2 2 2 special primary . .

_exptl_crystal_magnetic_properties_details
;
XRMS
Mn spins assumed saturated. Gd spins refined. Only moduli given in reference. Directions taken from similar compound (PrMn2O5, PhysRev B 86, 174417 (2012) and figure in reference.
Multiferroic with ferroelectricity along b (parent setting).
Flopped spin phase for H along a above 4.7 T with switching of polarization
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
;

_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  'a,c,-b;-1/8,0,0'


_space_group_magn.number_BNS  29.104
_space_group_magn.name_BNS  "P_a  c  a  2_1"
_space_group_magn.point_group_name  "mm21'"
_space_group_magn.point_group_number  "7.2.21"
_cell_length_a                 14.70620
_cell_length_b                 8.53710
_cell_length_c                 5.68070
_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+1/4,y+1/2,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,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
Gd1_1 Gd 0.06975 0.17160 0.00000 1
Gd1_2 Gd 0.93025 0.82840 0.00000 1
Mn1 Mn 0.00000 0.50000 0.25510 1
Mn2_1 Mn 0.20590 0.35180 0.50000 1
Mn2_2 Mn 0.79410 0.64820 0.50000 1
O1 O 0.00000 0.00000 0.26970 1
O2_1 O 0.07630 0.44860 0.00000 1
O2_2 O 0.92370 0.55140 0.00000 1
O3_1 O 0.07270 0.43560 0.50000 1
O3_2 O 0.92730 0.56440 0.50000 1
O4_1 O 0.19970 0.20760 0.24500 1
O4_2 O 0.80030 0.79240 0.24500 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
Gd1_1 4.87 1.63 0.0 mx,my,0
Gd1_2 -4.51 -1.5 0.0 mx,my,0
Mn1 -2.85 0.95 0.0 mx,my,mz
Mn2_1 3.8 -1.27 0.0 mx,my,0
Mn2_2 3.8 -1.27 0.0 mx,my,0

