#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 01/21/2022
# From files provided by V. O. Garlea 

data_5yOhtAoR
_audit_creation_date            2022-01-21
_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                    "Nd2 O3"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Phys. Rev. Mat."
_citation_journal_volume        2
_citation_page_first            114407-1
_citation_page_last             114407-9
_citation_article_id            .
_citation_year                  2018
_citation_DOI                   10.1103/PhysRevMaterials.2.114407

loop_
_citation_author_name
"G. Sala"
"M. B. Stone"
"B. K. Rai"
"A. F. May"
"C. R. Dela Cruz"
"H. Suriya Arachchige"
"G. Ehlers"
"V. R. Fanelli"
"V. O. Garlea"
"M. D. Lumsden"
"D. Mandrus"
"A. D. Christianson"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     0.55
_experiment_temperature     0.28

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mL2- 3 1 . primary 1 .

_exptl_crystal_magnetic_properties_details
;
NPD
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
The active irrep has 3 k-vectors in its star. Multi-k arrangements of higher symmetry, which could equally fit the data, were not considered.
;

_parent_space_group.name_H-M_alt  'P -3 m 1'
_parent_space_group.IT_number                       164
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/2 0 1/2]

_parent_space_group.child_transform_Pp_abc  '2a,b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a+b+c,b,c;0,0,0'

_space_group_magn.number_BNS  12.63
_space_group_magn.name_BNS  "C_c 2/m"
_space_group_magn.point_group_name  "2/m1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 7.66000
_cell_length_b                 3.83000
_cell_length_c                 12.00000
_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,-2x+y,-z,+1 
3 -x,-y,-z,+1 
4 x,2x-y,z,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x+1/2,y,z+1/2,+1 
3 x,y,z+1/2,-1 
4 x+1/2,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
Nd Nd 0.16667 0.66667 0.12300 1
O1 O 0.00000 0.00000 0.00000 1
O2 O 0.16667 0.66667 0.32350 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
Nd 0.0 1.87(10) 0.0 0,my,0 1.87(10) ? ?

