#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 03/31/2026

data_5yOhtAoR
_audit_creation_date            2026-03-31
_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                    "Ca3 Co1 Mn1 O6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Journal of Applied Physics"
_citation_journal_volume        108
_citation_page_first            .
_citation_page_last             .
_citation_article_id            084106
_citation_year                  2010
_citation_DOI                   10.1063/1.3499262

loop_
_citation_author_name
"S. D. Kaushik"
"S. Rayaprol"
"J. Saha"
"N. Mohapatra"
"V. Siruguri"
"P. D. Babu"
"S. Patnaik"
"E. V. Sampathkumaran"

_temperature_position_structure         300
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     15
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM2+ 1 1 . primary 2 .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at 300K
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep
FM along c
Although the reference mentions "magnetoelectric coupling", the MSG symmetry of the structure does not allow any linear magnetoelectric response.
;

_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  'a,b,c;0,0,0'


_space_group_magn.number_BNS  167.107
_space_group_magn.name_BNS  "R -3 c'"
_space_group_magn.point_group_name  "-3m'"
_space_group_magn.point_group_number  "20.5.75"
_cell_length_a                 9.11170
_cell_length_b                 9.11170
_cell_length_c                 10.56960
_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 -y,x-y,z,+1 
3 -x+y,-x,z,+1 
4 -x,-y,-z,+1 
5 y,-x+y,-z,+1 
6 x-y,x,-z,+1 
7 x-y,-y,-z+1/2,-1 
8 y,x,-z+1/2,-1 
9 -x,-x+y,-z+1/2,-1 
10 -x+y,y,z+1/2,-1 
11 -y,-x,z+1/2,-1 
12 x,x-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+1/3,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
Ca1 Ca 0.36720 0.00000 0.25000 1
Co1 Co 0.00000 0.00000 0.25000 1
Mn1 Mn 0.00000 0.00000 0.00000 1
O1 O 0.18140 0.02520 0.10780 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
Co1 0.0 0.0 -0.25 0,0,mz 0.25 ? ?
Mn1 0.0 0.0 1.87 0,0,mz 1.87 ? ?

