##CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 20/02/2018 19:01:43


data_5yOhtAoR
_audit_creation_date            2018-02-20
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        97
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            014431
_citation_year                  2018
_citation_DOI                   10.1103/PhysRevB.97.014431

loop_
_citation_author_name
"M.S. Henriques"
"D.I. Gorbunov"
"A.V. Andreev"
"X. Fabreges"
"A. Gukasov"
"M. Uhlarz"
"V. Petricek"
"B. Ouladdiaf"
"J. Wosnitza"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature  39
_experiment_temperature  10

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM5+ 2  2  special  primary  1  .
mGM2+ 1  1  .        "secondary?" 1 yes

_exptl_crystal_magnetic_properties_details
;
Single crystal ND
Below 7K another phase is stabilized with a spin reorientation (see #0.174)
;

_active_magnetic_irreps_details
;
1k magnetic structure
Very rare case, together with the other phase at lower temperature (see #0.174), where a strong magnetic splitting of a site is reported, with two atoms that are equivalent in the paramagnetic structure having very different spin moduli.
The reported symmetry breaking is reached through the presence of a spin mode according to a 2-dim irrep mGM5+ along a special direction, which accordingly must be taken as a primary order parameter. The MSG is not maximal and a secondary spin mode transforming according to the irrep mGM2+ and compatible with a higher hexagonal symmetry is also present in the spin arrangement. However, the amplitude of this second spin mode is much larger than the one that formally is the primary one.  Being rather fundamental in the spin arrangement. Therefore its role does not seem to be a mere secondary induced effect,
;

_parent_space_group.name_H-M_alt  'P  6_3/m  m  c  '
_parent_space_group.IT_number                       194
_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,a+2b,c;0,0,0'



_space_group_magn.number_BNS  63.462
_space_group_magn.name_BNS  "C  m'  c'  m"
_cell_length_a             8.85800
_cell_length_b             8.85800
_cell_length_c             9.62400
_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,z+1/2,+1
3 -x,-y,-z,+1
4 x,y,-z+1/2,+1
5 x-y,-y,-z,-1
6 -x+y,y,-z+1/2,-1
7 -x+y,y,z,-1
8 x-y,-y,z+1/2,-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
Pr1_1 Pr 0.19165 0.38330 0.25000
Pr1_2 Pr  0.61670 0.80835 0.25000
Ru1 Ru 0.00000 0.00000 0.00000
Ru2_1 Ru 0.50000 0.00000 0.00000
Ru2_2 Ru  0.00000 0.50000 0.00000
Al1_1 Al 0.56176 0.12352 0.25000
Al1_2 Al  0.87648 0.43824 0.25000
Al2_1 Al 0.83771 0.67542 0.07558
Al2_2 Al  0.32458 0.16229 0.07558
Al3 Al 0.33333 0.66667 0.00781
Al4 Al 0.00000 0.00000 0.25000

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Pr1_1 0.00000 0.00000 3.1(3) 0,0,mz
Pr1_2 0.00000 0.00000 1.4(2) 0,0,mz


