#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 08/22/2024
# From a file provided by S. Araki

data_5yOhtAoR
_audit_creation_date            2024-08-22
_audit_creation_method          "Bilbao Crystallographic Server"

_chemical_name_systematic
;
;
_chemical_name_common                    "alpha-Mn"
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    "Mn"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Phys. Rev. B"
_citation_journal_volume        110
_citation_page_first            094420-1
_citation_page_last             094420-7
_citation_article_id            094420
_citation_year                  2024
_citation_DOI                   10.1103/PhysRevB.110.094420

loop_
_citation_author_name
"S. Araki"
"K. Iwamoto"
"K. Akiba"
"T. C. Kobayashi"
"K. Munakata"
"K. Kaneko"
"T. Osakabe"

_temperature_position_structure         60
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     52
_experiment_temperature     2.8

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM5 3 3 special primary 16 .

_exptl_crystal_magnetic_properties_details
;
NSD
alpha-Mn polymorph under pressure
Positional structure was determined at 60 K in this experiment.
The magnetic structure was determined at 2.0 GPa.
This high-pressure magnetic structure is different from the antiferromagnetic structure at ambient pressure(#1.85)
Ferrimagnetic
;

_active_magnetic_irreps_details
;
1k magnetic structure
3-dim irrep along a special position
;

_parent_space_group.name_H-M_alt  'I -4 3 m'
_parent_space_group.IT_number                       217
_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  121.331
_space_group_magn.name_BNS  "I -4 2' m'"
_space_group_magn.point_group_name  "-42'm'"
_space_group_magn.point_group_number  "14.5.52"
_cell_length_a                 8.8284
_cell_length_b                 8.8284
_cell_length_c                 8.8284
_cell_angle_alpha              90.000000
_cell_angle_beta               90.000000
_cell_angle_gamma              90.000000

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 -x,-y,z,+1
3 -y,x,-z,+1
4 y,-x,-z,+1
5 -x,y,-z,-1
6 x,-y,-z,-1
7 y,x,z,-1
8 -y,-x,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+1/2,z+1/2,+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 0.00000 0.00000 0.00000 1
Mn2 Mn 0.31800 0.31800 0.31800 1
Mn3_1 Mn 0.35800 0.35800 0.03700 1
Mn3_2 Mn 0.35800 0.03700 0.35800 1
Mn4_1 Mn 0.08800 0.08800 0.28000 1
Mn4_2 Mn 0.08800 0.28000 0.08800 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 0.0 0.0 1.84(15) 0,0,mz 1.84 ? ?
Mn2 -0.02(10) -0.02(10) -0.83(14) mx,mx,mz 0.83 ? ?
Mn3_1 -0.08(9) -0.08(9) 0.14(11) mx,mx,mz 0.18 ? ?
Mn3_2 -0.27(7) -0.23(13) 0.07(13) mx,my,mz 0.36 ? ?
Mn4_1 -0.04(11) -0.04(11) -0.42(11) mx,mx,mz 0.42 ? ?
Mn4_2 -0.19(8) -0.15(8) -0.06(10) mx,my,mz 0.25 ? ?

