#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 20/11/2020


data_5yOhtAoR
_audit_creation_date            2020-11-20
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Inorg. Chem."
_citation_journal_volume        57
_citation_page_first            2546
_citation_page_last             2557
_citation_article_id            .
_citation_year                  2018
_citation_DOI                   10.1021/acs.inorgchem.7b02901

loop_
_citation_author_name
"P. Lemoine"
"A. Verniere"
"M. Pasturel"
"G. Venturini"
"B. Malaman"



_atomic_positions_source_database_code_ICSD  432804
_atomic_positions_source_other               .

_transition_temperature  ?
_experiment_temperature  2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM5+  2  2  special  primary  3  .

_exptl_crystal_magnetic_properties_details
;
NPD
Transition temperature unknown (above 300K)
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
2-irrep along a special direction as primary
This spin arrangement on the basal plane fits slightly better the data than an equivalent one along the z direction. But while the axial arrangement is a tetragonal AFM structure with net magnetization zero forced by symmetry, this arrangement on the basal plane implies a splitting of the Cr site into two symmetry-independent sites, and the structure can be considered a compensated ferrimagnetic, with a completely MSG, allowing FM along a.
;

_parent_space_group.name_H-M_alt  'P 4/m m m'
_parent_space_group.IT_number                       123
_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  '-c,b,a;0,0,0'



_space_group_magn.number_BNS  47.252
_space_group_magn.name_BNS  "P m' m' m"
_cell_length_a             3.98300
_cell_length_b             3.98300
_cell_length_c             5.16000
_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,-z,+1
4 -x,y,z,+1
5 -x,-y,z,-1
6 -x,y,-z,-1
7 x,y,-z,-1
8 x,-y,z,-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
U1 U 0.00000 0.00000 0.00000
Cr1_1 Cr 0.00000 0.50000 0.50000
Cr1_2 Cr  0.50000 0.00000 0.50000
Si1 Si 0.50000 0.50000 0.22470
C1 C 0.00000 0.00000 0.50000

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
U1 0.00000 0.00000 0.00000    mx,0,0     0.0
Cr1_1 0.66(5) 0.00000 0.00000 mx,0,0     0.66(5)
Cr1_2 -0.66 0.00000 0.00000   mx,0,0     0.66

