#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 04/11/2020


data_5yOhtAoR
_audit_creation_date            2020-11-04
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Mater. Horiz."
_citation_journal_volume        2
_citation_page_first            528
_citation_page_last             535
_citation_article_id            ?
_citation_year                  2015
_citation_DOI                   10.1039/c5mh00113g


loop_
_citation_author_name
"P.J. Saines"
"J.A.M. Paddison"
"P.M.M. Thygesen"
"M.G. Tucker"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature  1.7
_experiment_temperature  1.4

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mLD2LE2  2  1  general  primary  2  .
mGM2    1   1    .      seocndary 1  no

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at 3K
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
An alternative phase, within the same MSG, is reported to fit equally well the data, with two sites having opposite moments and the third one with null moment. This is related with the fact that the data are unsensitive to the global phase of the spin wave with k=(0,0,1). Probably any model where the moments along c at the three sites follow a three-fold sinusoidal modulation with arbitrary initial phase could equally fit the data.
A k=0 FM mode corresponding to the secondary irrep mGM2 is symmetry allowed, but not present in the model.
;

_parent_space_group.name_H-M_alt  'R 3 m'
_parent_space_group.IT_number                       160
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

_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  156.51
_space_group_magn.name_BNS  "P 3 m' 1"
_cell_length_a             10.41860
_cell_length_b             10.41860
_cell_length_c             3.96820
_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 -y,x-y,z,+1
3 -x+y,-x,z,+1
4 -x+y,y,z,-1
5 -y,-x,z,-1
6 x,x-y,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
Tb1_1 Tb 0.00000 0.00000 0.33333
Tb1_2 Tb  0.66667 0.33333 0.66666
Tb1_3 Tb  0.33333 0.66667 0.00000
C1_1 C 0.51305 0.48695 0.21850
C1_2 C  0.17972 0.82028 0.55183
C1_3 C  0.84638 0.15362 0.88517
O1_1 O 0.46548 0.53452 0.98710
O1_2 O  0.13215 0.86785 0.32043
O1_3 O  0.79881 0.20119 0.65377
O2_1 O 0.58347 0.41653 0.16650
O2_2 O  0.25014 0.74986 0.49983
O2_3 O  0.91680 0.08320 0.83317
D1_1 D 0.49466 0.50534 0.48550
D1_2 D  0.16133 0.83867 0.81883
D1_3 D  0.82799 0.17201 0.15217

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
_atom_site_moment.magnitude
Tb1_1 0.00000 0.00000 3.40 0,0,mz  3.40
Tb1_2 0.00000 0.00000 3.40 0,0,mz  3.40
Tb1_3 0.00000 0.00000 -6.80 0,0,mz 6.80


