#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 12/08/2024

data_5yOhtAoR
_audit_creation_date            2024-12-08
_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                    "Pr1 Ba1 Mn2 O6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Low Temp. Phys."
_citation_journal_volume        50
_citation_page_first            817824?
_citation_article_id            .
_citation_year                  2024
_citation_DOI                   10.1063/10.0028621

loop_
_citation_author_name
"J. Blasco"
"J. A. Rodriguez-Velamazan"
"J. L. Garcia-Munoz"
"G. Subias"

_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     240
_experiment_temperature     12

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM5- 2 2 special primary 1 .
mGM3+ 1 1 . secondary 1 no
mM5- 2 2 special secondary 1 no
M5- 2 2 special primary ? .
GM5- 2 2 special primary ? .

_exptl_crystal_magnetic_properties_details
;
NSD
Non-standard setting P2_1am used for the positional structure
Above 240K, up to 309K a ferromagnetic phase is reported (see #0.1058)
The reorientation of the spins at 240K coincides with a structural transition from the tetragonal to orthorhombic. The displacements with respect to the tetragonal paramagnetic structure are very small, and we take here therefore this structure a the parent one, for describing the magnetic ordering and the structural distortion in terms of irreps.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
2-dim irrep along a special direction
THe sructural distortion involves distortions corresponding to two primary non-magnetic irreps with respect to the tetragonal space group. In principle, this phase should be ferroelectric, if the compound is insulator. 
The magnetic ordering transforms according to a single k=0 magnetic irrep with respect to the parent tetragonal soace group.
two additional secondary magnetic irreps through coupling with the structural distorted modes are symmetry allowed. They correspond to the zero Mn moment components along y and z.
;

_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,-a+b,c;1/2,0,0'
_space_group_magn.transform_BNS_Pp_abc  '-c,b,a;0,0,0'


_space_group_magn.number_BNS  26.69
_space_group_magn.name_BNS  "P m c' 2_1'"
_space_group_magn.point_group_name  "m'm2'"
_space_group_magn.point_group_number  "7.3.22"
_cell_length_a                 5.53000
_cell_length_b                 5.53800
_cell_length_c                 7.58150
_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+1/2,-y,-z,-1 
4 x+1/2,-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
_atom_site_occupancy
Mn1 Mn 0.25000 0.24790 0.24700 1
Pr1 Pr 0.73160 0.23910 0.00000 1
Ba1 Ba 0.74180 0.24400 0.50000 1
O1 O 0.23960 0.22460 0.00000 1
O2_1 O 0.98710 0.00130 0.24050 1
O2_2 O 0.99120 0.49880 0.21770 1
O3 O 0.23960 0.26800 0.50000 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 3.11(2) 0.0 0.0 mx,my,mz 3.11(2) ? ?

