#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 02/09/2023

data_5yOhtAoR
_audit_creation_date            2023-02-09
_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 Ni1 Al1"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "J. Phys.: Condens. Matter"
_citation_journal_volume        8
_citation_page_first            11213
_citation_page_last             11229
_citation_article_id            .
_citation_year                  1996
_citation_DOI                   10.1088/0953-8984/8/50/043

loop_
_citation_author_name
"A. Donni"
"G. Ehlers"
"H. Maletta"
"P. Fischer"
"H. Kitazawa"
"M. Zolliker"

_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               "Ehlers and Maletta, Z. Phys. B 99, 145-150 (1996)[DOI:10.1007/BF02769926]"

_transition_temperature     23
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mL2 3 1 special-2 primary 4 .
mL3 3 1 special-2 primary 2 .

_exptl_crystal_magnetic_properties_details
;
See also Ehlers and Maletta, Z. Phys. B 99, 145-150 (1996)[DOI:10.1007/BF02769926]
NPD
Position structure from a determination at 60K
;

_active_magnetic_irreps_details
;
2k magnetic structure
Two irreps involved as primary
The proposed arrangement involves two k-vectors of the irrep star for mL2 and one k-vector for the irrep mL3, although the MSG allows the presence of both k-vectors. 
The proposed arrangement requires a very particular combination of the basis vectors for two different irreps, with correlated amplitudes.
Between 47K and 23K another magnetic phase is reported (see #1.738)
;

_parent_space_group.name_H-M_alt  'P -6 2 m'
_parent_space_group.IT_number                       189
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/2 0 1/2]
k2 [0 1/2 1/2]

_parent_space_group.child_transform_Pp_abc  '2a,2b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a-b,-c,b;0,0,1/4'

_space_group_magn.number_BNS  8.36
_space_group_magn.name_BNS  "C_a m"
_space_group_magn.point_group_name  "m1'"
_space_group_magn.point_group_number  "4.2.10"
_cell_length_a                 13.79400
_cell_length_b                 13.79400
_cell_length_c                 7.95200
_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 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+1/2,y+1/2,z+1/2,+1 
3 x,y,z+1/2,-1 
4 x+1/2,y+1/2,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_1 Tb 0.27205 0.00000 0.25000 1
Tb1_2 Tb 0.00000 0.27205 0.25000 1
Tb1_3 Tb 0.72795 0.72795 0.25000 1
Tb1_4 Tb 0.27205 0.50000 0.25000 1
Tb1_5 Tb 0.00000 0.77205 0.25000 1
Tb1_6 Tb 0.72795 0.22795 0.25000 1
Al1_1 Al 0.11600 0.00000 0.00000 1
Al1_2 Al 0.00000 0.11600 0.00000 1
Al1_3 Al 0.88400 0.88400 0.00000 1
Al1_4 Al 0.11600 0.50000 0.00000 1
Al1_5 Al 0.00000 0.61600 0.00000 1
Al1_6 Al 0.88400 0.38400 0.00000 1
Ni1_1 Ni 0.00000 0.00000 0.25000 1
Ni1_2 Ni 0.00000 0.50000 0.25000 1
Ni2_1 Ni 0.16667 0.33333 0.00000 1
Ni2_2 Ni 0.33333 0.16667 0.00000 1
Ni2_3 Ni 0.16667 0.83333 0.00000 1
Ni2_4 Ni 0.33333 0.66667 0.00000 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
Tb1_1 0.0 0.0 8.7(1) 0,0,mz 8.7(1) ? ?
Tb1_2 0.0 0.0 8.4(3) 0,0,mz 8.4(3) ? ?
Tb1_3 0.0 0.0 8.7(1) 0,0,mz 8.7(1) ? ?
Tb1_4 0.0 0.0 8.7(1) 0,0,mz 8.7(1) ? ?
Tb1_5 0.0 0.0 -8.4(3) 0,0,mz 8.4(3) ? ?
Tb1_6 0.0 0.0 8.7(1) 0,0,mz 8.7(1) ? ?

