#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 12/26/2024

data_5yOhtAoR
_audit_creation_date            2024-12-26
_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                    "Mn1 Si1 N2"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW MATERIALS"
_citation_journal_volume        7
_citation_page_first            .
_citation_page_last             .
_citation_article_id            104406
_citation_year                  2023
_citation_DOI                   10.1103/PhysRevMaterials.7.104406

loop_
_citation_author_name
"Linus Kautzsch"
"Alexandru B. Georgescu"
"Danilo Puggioni"
"Greggory Kent"
"Keith M. Taddei"
"Aiden Reilly"
"Ram Seshadri"
"James M. Rondinelli"
"Stephen D. Wilson"

_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     433
_experiment_temperature     60

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM4 1 1 . primary 3 .
mGM2 1 1 . primary 3 .

_exptl_crystal_magnetic_properties_details
;
NPD
FM on the plane xz in the MSG setting
;

_active_magnetic_irreps_details
;
1k magnetic structure
two primary 1-dim irreps 
;

_parent_space_group.name_H-M_alt  'P n a 2_1'
_parent_space_group.IT_number                       33
_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  'c,a,b-c;1/4,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,0,0'


_space_group_magn.number_BNS  7.26
_space_group_magn.name_BNS  "P c'"
_space_group_magn.point_group_name  "m'"
_space_group_magn.point_group_number  "4.3.11"
_cell_length_a                 5.07489
_cell_length_b                 5.26769
_cell_length_c                 8.25693
_cell_angle_alpha              90.0000
_cell_angle_beta               127.863
_cell_angle_gamma              90.0000

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 x,-y,z+1/2,-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
_atom_site_occupancy
Mn1 Mn 0.62605 0.82751 0.62439 1
Mn2 Mn 0.87727 0.67249 0.37561 1
N1 N 0.07729 0.86302 0.65918 1
N2 N 0.25893 0.63698 0.34082 1
N3 N 0.43851 0.79924 0.09157 1
N4 N 0.75537 0.70076 -0.0916 1
Si1 Si 0.13133 0.81806 0.12504 1
Si2 Si 0.38125 0.68194 0.87496 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
Mn1 4.891 -0.007 0.953 mx,my,mz 4.37 ? ?
Mn2 -4.896 -0.002 -0.963 mx,my,mz 4.37 ? ?

