#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 07/28/2024

data_5yOhtAoR
_audit_creation_date            2024-07-28
_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                    "La0.4 Na0.6 Fe2 As2"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        91
_citation_page_first            .
_citation_page_last             .
_citation_article_id            024501
_citation_year                  2015
_citation_DOI                   10.1103/PhysRevB.91.024501

loop_
_citation_author_name
"J.-Q. Yan"
"S. Nandi"
"B. Saparov"
"P. Cermak"
"Y. Xiao"
"Y. Su"
"W. T. Jin"
"A. Schneidewind"
"Th. Bruckel"
"R. W. McCallum"
"T. A. Lograsso"
"B. C. Sales"
"D. G. Mandrus"

_temperature_position_structure         100
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  241303
_atomic_positions_source_other               .

_transition_temperature     128.0(5)
_experiment_temperature     5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mX2+ 2 1 . primary 1 .

_exptl_crystal_magnetic_properties_details
;
NSD
Positional structure from a determination at 100K
A so-called "concomitant" structural transition with space group lowering from I4/mmm to Fmmm is reported to coincide with the magnetic transition, but the space group Fmmm is the effective space group for the positional structure to be expected for the MSG C_Amca, whose UNI symbol is Cmca.1'_A[Fmmm]. Therefore the structural distortion can be an induced effect of the magnetic ordering.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
2-dim irrep with a 1-dim small irrep
;

_parent_space_group.name_H-M_alt  'I 4/m m m'
_parent_space_group.IT_number                       69
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

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


_space_group_magn.number_BNS  64.480
_space_group_magn.name_BNS  "C_A m c a"
_space_group_magn.point_group_name  "mmm1'"
_space_group_magn.point_group_number  "8.2.25"
_cell_length_a                 5.46970
_cell_length_b                 5.47400
_cell_length_c                 12.06800
_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,-y,z,+1 
3 x,-y+1/2,-z+1/2,+1 
4 -x,y+1/2,-z+1/2,+1 
5 -x,-y,-z,+1 
6 x,y,-z,+1 
7 -x,y+1/2,z+1/2,+1 
8 x,-y+1/2,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,z+1/2,+1 
3 x,y+1/2,z+1/2,-1 
4 x+1/2,y+1/2,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
La1 La 0.00000 0.00000 0.00000 0.406
Na1 Na 0.00000 0.00000 0.00000 0.594
Fe1 Fe 0.25000 0.25000 0.25000 1.
As1 As 0.00000 0.00000 0.63558 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
Fe1 -0.7(1) 0.0 0.0 mx,0,0 0.7(1) ? ?

