#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 12/24/2024
# From a file submitted by O. Zaharko

data_5yOhtAoR
_audit_creation_date            2024-12-24
_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                    "Tb1 Fe6 Ge6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "J. Magn. Magn. Mater."
_citation_journal_volume        182
_citation_page_first            96
_citation_page_last             110
_citation_article_id            .
_citation_year                  1998
_citation_DOI                   10.1016/S0304-8853(98)00148-6

loop_
_citation_author_name
"O. Zaharko"
"P. Schobinger-Papamantellos"
"C. Ritter"
"J. Rodriguez-Carvajal"
"K. H. J. Buschow"

_temperature_position_structure         293
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  86187
_atomic_positions_source_other               .

_transition_temperature     9
_experiment_temperature     1.4

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mY1- 1 1 . primary 8 .
mGM3+ 1 1 . primary 8 .
mY2+ 1 1 . primary 5 .
mGM4- 1 1 . secondary 3 no


_exptl_crystal_magnetic_properties_details
;
NPD
This sample was annealed at 800 deg C, annealing temperature affects the density modulation between Tb and Ge
Atomic parameters are refined from the data collected at 293 K.
This magnetic structure with the Tb moments also ordered occurs below T1=9K
FM along x. FM component (GM3+ irrep) only present in the Tb spin arrangement.
;

_active_magnetic_irreps_details
;
2k magnetic structure k1=0 and k2= (0 1 0) (or (1,0,0))
3 different primary irreps with respect to the parent Cmcm space group are involved in the spin arrangement: mY1- for the Fe spins, while the Tb ordering involves two irreps: mY2+ and mGM3+ (this one ferromagnetic), the two having equal weights.
;

_parent_space_group.name_H-M_alt  'C m c m'
_parent_space_group.IT_number                       63
_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]
k2 [1 0 0]

_parent_space_group.child_transform_Pp_abc  'a,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '-b,a,c;1/4,1/4,0'

_space_group_magn.number_BNS  29.101
_space_group_magn.name_BNS  "P c' a 2_1'"
_space_group_magn.point_group_name  "m'm2'"
_space_group_magn.point_group_number  "7.3.22"
_cell_length_a                 8.12930
_cell_length_b                 17.73190
_cell_length_c                 5.11880
_cell_angle_alpha              90.00000
_cell_angle_beta               90.00000
_cell_angle_gamma              90.00000

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 -x+1/2,y+1/2,z,+1 
3 -x+1/2,-y+1/2,z+1/2,-1 
4 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
Tb1 Tb 0.00000 0.12200 0.25000 0.89000
Tb2 Tb 0.00000 0.62800 0.25000 0.11000
Ge1 Ge 0.00000 -0.03900 0.25000 1.00000
Ge2 Ge 0.00000 0.45600 0.25000 1.00000
Ge3 Ge 0.00000 0.79200 0.25000 1.00000
Ge4 Ge 0.00000 0.29730 0.25000 1.00000
Ge5_1 Ge 0.34750 0.12570 0.25000 0.89000
Ge5_2 Ge 0.65250 0.87430 0.75000 0.89000
Ge6_1 Ge 0.84750 0.12430 0.25000 0.11000
Ge6_2 Ge 0.15250 0.87570 0.75000 0.11000
Fe1_1 Fe 0.25000 0.25000 0.00000 1.00000
Fe1_2 Fe 0.75000 0.75000 0.50000 1.00000
Fe2_1 Fe 0.25090 0.00000 0.00000 1.00000
Fe2_2 Fe 0.74910 0.00000 0.50000 1.00000
Fe3_1 Fe 0.74910 0.87670 0.25000 1.00000
Fe3_2 Fe 0.25090 0.12330 0.75000 1.00000

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
Tb1 5.19 0.0 5.19 Mx,My,Mz 7.34 ? ?
Tb2 3.6 0.0 3.6 Mx,My,Mz 5.09 ? ?
Fe1_1 2.02 0.0 0.0 Mx,My,Mz 2.02 ? ?
Fe1_2 -2.02 0.0 0.0 Mx,My,Mz 2.02 ? ?
Fe2_1 2.02 0.0 0.0 Mx,My,Mz 2.02 ? ?
Fe2_2 -2.02 0.0 0.0 Mx,My,Mz 2.02 ? ?
Fe3_1 -2.02 0.0 0.0 Mx,My,Mz 2.02 ? ?
Fe3_2 2.02 0.0 0.0 Mx,My,Mz 2.02 ? ?

