#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:02:44
# Database entry: 0.149 Nd3Ru4Al12
# Cif-like file for the case 0.149


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                    'Nd3 Ru4 Al1 2'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        93
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            024407
_citation_year                  2016
_citation_DOI                   10.1103/PhysRevB.93.024407

loop_
_citation_author_name
"D.I. Gorbunov"
"M.S. Henriques"
"A.V. Andreev"
"V. Eigner"
"A. Gukasov"
"X. Fabreges"
"Y. Skourski"
"V. Petricek"
"J. Wosnitza"






_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     39
_experiment_temperature     2

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

_exptl_crystal_magnetic_properties_details
;
NSD
Unusual ferromagnetic phase where a single parent Nd site splits into two symmetry-independent sites with different moments along c. The splitting is due to the action of an additional irrep of AFM character that breaks further the symmetry, apart from the FM mode.
;

_active_magnetic_irreps_details
;
1k magnetic structure
Two irreps are involved. From the viewpoint of the symmetry break the AFM  2-dim irrep mGM5+, along a special direction, is the only primary order parameter, but the amplitude of the symmetry-allowed FM mGM2+ mode is much larger, and cannot be considered for the transition mechanism a secondary induced effect, but an independent active irrep.
;

_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"
_space_group_magn.point_group_name  "m'm'm"
_space_group_magn.point_group_number  "8.4.27"
_cell_length_a                 8.85980
_cell_length_b                 8.85980
_cell_length_c                 9.61680
_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
_atom_site_occupancy
Nd1_1 Nd 0.19105 0.38210 0.25000 1
Nd1_2 Nd 0.61790 0.80895 0.25000 1
Ru1 Ru 0.00000 0.00000 0.00000 1
Ru2_1 Ru 0.50000 0.00000 0.00000 1
Ru2_2 Ru 0.00000 0.50000 0.00000 1
Al1_1 Al 0.56159 0.12318 0.25000 1
Al1_2 Al 0.87682 0.43841 0.25000 1
Al2_1 Al 0.83769 0.67538 0.07540 1
Al2_2 Al 0.32462 0.16231 0.07540 1
Al3 Al 0.33333 0.66667 0.00866 1
Al4 Al 0.00000 0.00000 0.25000 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
Nd1_1 0.0 0.0 0.95(9) 0,0,mz
Nd1_2 0.0 0.0 2.66(1) 0,0,mz

