#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/07/2024

data_5yOhtAoR
_audit_creation_date            2024-11-07
_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                    "Nd1 Pt16 Al3"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        110
_citation_page_first            .
_citation_page_last             .
_citation_article_id            144411
_citation_year                  2024
_citation_DOI                   10.1103/PhysRevB.110.144411

loop_
_citation_author_name
"R. Oishi"
"C. Ritter"
"M. M. Koza"
"D. T. Adroja"
"T. Onimaru"
"Y. Shimura"
"K. Umeo"
"T. Takabatake"

_temperature_position_structure         293
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  432631
_atomic_positions_source_other               .

_transition_temperature     1.2
_experiment_temperature     0.05

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM3+ 2 2 special primary 2 .
mGM1+ 1 1 . secondary 1 no

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure here has been retrieved from an entry in the ICSD for room temperature
;

_active_magnetic_irreps_details
;
1k magnetic structure
2-dim irrep as primary
A 1-dim secondary irrep is allowed but not observed. It corresponds to a possible canting along z. 
;

_parent_space_group.name_H-M_alt  'R -3 c'
_parent_space_group.IT_number                       167
_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  '1/3a+2/3b+2/3c,-a,-1/3a-2/3b+1/3c;0,1/2,0'


_space_group_magn.number_BNS  15.85
_space_group_magn.name_BNS  "C 2/c.1"
_space_group_magn.point_group_name  "2/m.1"
_space_group_magn.point_group_number  "5.1.12"
_cell_length_a                 7.54470
_cell_length_b                 7.54470
_cell_length_c                 39.24280
_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+1/3,-y+2/3,-z+1/6,+1 
3 -x,-y,-z,+1 
4 -x+y+1/3,y+2/3,z+1/6,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x+1/3,y+2/3,z+2/3,+1 
3 x+2/3,y+1/3,z+1/3,+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 Nd 0.00000 0.00000 0.08368 1
Pt1_1 Pt 0.21218 0.00000 0.25000 1
Pt1_2 Pt 0.00000 0.21218 0.25000 1
Pt2 Pt 0.00000 0.00000 0.00000 1
Pt3 Pt 0.00000 0.00000 0.16264 1
Pt4_1 Pt 0.34429 0.01413 0.03887 1
Pt4_2 Pt 0.98587 0.33016 0.03887 1
Pt4_3 Pt 0.66984 0.65571 0.03887 1
Al1_1 Al 0.34850 0.00170 0.19174 1
Al1_2 Al 0.99830 0.34680 0.19174 1
Al1_3 Al 0.65320 0.65150 0.19174 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 2.14 2.92 0.0 mx,my,mz 2.62(2) ? ?

