#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 10/05/2021 

data_5yOhtAoR
_audit_creation_date            2021-10-05
_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                    "Nd Cu2"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?

_citation_journal_abbrev        "Z. Phys. B"
_citation_journal_volume        96
_citation_page_first            491
_citation_page_last             496
_citation_article_id            .
_citation_year                  1995
_citation_DOI                   10.1007/BF01313846

loop_
_citation_author_name
"M. Loewenhaupt"
"Th. Reif"
"R. R. Arons"
"E. Gratz"
"M. Rotter"
"B. Lebech"

_temperature_position_structure         293
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD   .
_atomic_positions_source_other                .

_transition_temperature     4.1
_experiment_temperature     1.8

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mSM3(k1) 2 1 special primary 1 .
mSM3(3k1) 2 1 special primary 1 .
mSM3(5k1) 2 1 special primary 1 .

_exptl_crystal_magnetic_properties_details
;
NPD and NSD
Commensurate 5-fold structure.
For an alternate incommensurate description of this commensurate structure see #1.1.132
The graphical representation in the paper has its origin shifted (2/5,0,0) with respect to the description here, where the origin has been chosen so that the MSG is in its standard setting.
Between 6.5K and 4.1K a more complex incommensurate magnetic structure with wave vector (0.62, 0.042, 0.0) is observed.
;

_active_magnetic_irreps_details
;
1k magnetic structure
2-dim irrep for k1=(3/5,0,0) along a special direction as primary
Secondary irreps (3rd (9/5,0,0) and 5th (1,0,0) harmonics) are also present.
;

_parent_space_group.name_H-M_alt  'I m m a'
_parent_space_group.IT_number                       74
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [3/5 0 0]

_parent_space_group.child_transform_Pp_abc  '5a,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,0,0'

_space_group_magn.number_BNS  62.456
_space_group_magn.name_BNS  "P_I n m a"
_space_group_magn.point_group_name  "mmm1'"
_space_group_magn.point_group_number  "8.2.25"
_cell_length_a                 21.85000
_cell_length_b                 6.98000
_cell_length_c                 7.37000
_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+1/2,-y+1/2,-z+1/2,+1 
3 -x,y+1/2,-z,+1 
4 -x+1/2,-y,z+1/2,+1 
5 -x,-y,-z,+1 
6 -x+1/2,y+1/2,z+1/2,+1 
7 x,-y+1/2,z,+1 
8 x+1/2,y,-z+1/2,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x+1/2,y+1/2,z+1/2,-1 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1_1 Cu 0.00000 0.05060 0.16700 1
Cu1_2 Cu 0.10000 0.55060 0.66700 1
Cu1_3 Cu 0.20000 0.05060 0.16700 1
Nd1_1 Nd 0.00000 0.25000 0.54040 1
Nd1_2 Nd 0.10000 0.75000 0.04040 1
Nd1_3 Nd 0.20000 0.25000 0.54040 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
_atom_site_moment.magnitude
_atom_site_moment.spherical_azimuthal
_atom_site_moment.spherical_polar
Nd1_1 0.0 1.78 0.0 0,my,0 1.78 ? ?
Nd1_2 0.0 -1.78 0.0 0,my,0 1.78 ? ?
Nd1_3 0.0 -1.78 0.0 0,my,0 1.78 ? ?

