#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 10/20/2019

data_5yOhtAoR
_audit_creation_date            2019-10-20
_audit_creation_method          "Bilbao Crystallographic Server"


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        99
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            094429
_citation_year                  2019
_citation_DOI                   10.1103/PhysRevB.99.094429

loop_
_citation_author_name
"J. Sheng"
"X. Tong"
"F. Ye"
"J.A. Fernandez-Baca"
"H. Cao"
"N. Poudel"
"M. Gooch"
"B. Lorenz"
"C.W. Chu"
"X. Wang"
"S.-W. Cheong"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     40
_experiment_temperature     33.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mG1 4 2 special primary 18 .

_exptl_crystal_magnetic_properties_details
;
NSD
Below 33K the structure becomes commensurate (see #1.299 and #1.300)
Lattice parameters are absent in the article; those of a room temperature model of the paramagnetic phase (icsd #97046) are used here.
Only magnetic atoms are reported.
See entry #1.1.63 for the structure in the same phase at 36K
;

_active_magnetic_irreps_details
;
1k incommensurate magnetic structure
4-dim irrep along a special direction
Incommensurate spin modulation which breaks the centrosymmetry of the parent phase. It is polar along b (in parent setting). But electric polarization is not detected. Magnetic induced electric polarization is only observed in the lower commensurate phase.
;

_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'

_cell_modulation_dimension               1

loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 0.000000 0.000000 0.100000


_parent_space_group.child_transform_Pp_abc  '2a,b,c;0,0,0'

_space_group.magn_ssg_name  "Xb2_1m1'(00g)000s"
_space_group.magn_point_group_name  "mm21'"
_space_group.magn_point_group_number  7.2.21
_cell_length_a                 14.7062
_cell_length_b                 8.5371
_cell_length_c                 5.6807
_cell_angle_alpha              90
_cell_angle_beta               90
_cell_angle_gamma              90

loop_
_space_group_symop_magn_ssg_operation.id
_space_group_symop_magn_ssg_operation.algebraic
1 x1,x2,x3,x4,+1
2 -x1+1/4,x2+1/2,-x3,-x4+1/2,+1
3 -x1+1/4,x2+1/2,x3,x4,+1
4 x1,x2,-x3,-x4+1/2,+1

loop_
_space_group_symop_magn_ssg_centering.id
_space_group_symop_magn_ssg_centering.algebraic
1 x1,x2,x3,x4,+1
2 x1+1/2,x2,x3,x4+1/2,+1
3 x1,x2,x3,x4+1/2,-1
4 x1+1/2,x2,x3,x4,-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 0.0695 0.172 0 1
Gd1_2 Gd 0.3195 0.328 0 1
Mn1 Mn 0 0.5 0.256 1
Mn2_1 Mn 0.2055 0.349 0.5 1
Mn2_2 Mn 0.2945 0.651 0.5 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 0 0 0 0,0,0
Gd1_2 0 0 0 0,0,0
Mn1 0 0 0 0,0,0
Mn2_1 0 0 0 0,0,0
Mn2_2 0 0 0 0,0,0

loop_
_atom_site_Fourier_wave_vector.seq_id
_atom_site_Fourier_wave_vector.q1_coeff
1 1

loop_
_atom_site_moment_Fourier.atom_site_label
_atom_site_moment_Fourier.axis
_atom_site_moment_Fourier.wave_vector_seq_id
_atom_site_moment_Fourier_param.cos
_atom_site_moment_Fourier_param.sin
_atom_site_moment_Fourier_param.cos_symmform
_atom_site_moment_Fourier_param.sin_symmform
Gd1_1 x 1 1.88(12) 0 mxc1 0
Gd1_1 y 1 -0.08(12) 0 myc1 0
Gd1_1 z 1  0 0.02(22) 0 mzs1
Gd1_2 x 1 -1.23(8) 0 mxc1 0
Gd1_2 y 1  0.55(18) 0 mxc1 0
Gd1_2 z 1  0 -0.14(29) 0 mzs1
Mn1 x 1 -1.46(5) -0.29(19) mxc1 mxs1
Mn1 y 1  0.10(10) -0.12(14) myc1 mys1
Mn1 z 1  0.24(35) 0.13(13) mzc1 mzs1
Mn2_1 x 1 2.73(13) 0 mxc1 0
Mn2_1 y 1 -0.95(26) 0 myc1 0
Mn2_1 z 1 0 0.05(28) 0 mzs1
Mn2_2 x 1 -2.44(11) 0 mxc1 0
Mn2_2 y 1 0.50(13) 0 myc1 0
Mn2_2 z 1 0 0.01(28) 0 mzs1

