#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 10/18/2023

data_5yOhtAoR
_audit_creation_date            2023-10-18
_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                    "Nd1 Al1 Ge1"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        107
_citation_page_first            .
_citation_page_last             .
_citation_article_id            224414
_citation_year                  2023
_citation_DOI                   10.1103/PhysRevB.107.224414

loop_
_citation_author_name
"C. Dhital"
"R. L. Dally"
"R. Ruvalcaba"
"R. Gonzalez-Hernandez"
"J. Guerrero-Sanchez"
"H. B. Cao"
"Q. Zhang"
"W. Tian"
"Y. Wu"
"M. D. Frontzek"
"S. K. Karna"
"A. Meads"
"B. Wilson"
"R. Chapai"
"D. Graf"
"8 J. Bacsa"
"R. Jin"
"J. F. DiTusa"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    293
_temperature_cell_parameters            4.8

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               "Wang et al., Solid State Com. 321, 114041 (2020)- DOI:10.1016/j.ssc.2020.114041"

_transition_temperature     4.9
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mDT1 4 1 special primary 3 .
mGM4 1 1 . secondary 1 yes

_exptl_crystal_magnetic_properties_details
;
NSD
Only cell parameters are reported. Positions of non-magnetic atoms here have been taken from another work at room temperature.
A preliminary incommensurate magnetic phase between 6.3K and 4.9K is observed.
FM along c
The MSG allows for the Nd1_1 site a moment component on the plane ab. Fitting some weak peaks it is estimated to be about 0.22(1) muB. But for a refinement of the full data th ab canting was zero within error.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
The article uses the term "multi-k" structure, but in fact the second k(=0), corresponds to an harmonic of the primary one, and cannot be considered a second independent propagation vector. Therefore the arrangement is strictly a 1k magnetic structure. 
Extended (k,-k) small irrep along a special direction as primary irrep
A secondary irrep with k=0 is symmetry allowed and present in the model
The primary irrep has 4 k-vectors in its star. A multi-k arrangement involving all vectors of the irrep star could not be discarded as a possible alternative model.
;

_parent_space_group.name_H-M_alt  'I 4_1 m d'
_parent_space_group.IT_number                       109
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/3 1/3 0]
k2 [0 0 0]

_parent_space_group.child_transform_Pp_abc  '3a,3b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a+b,-1/3a+1/3b,c;-1/6,0,0'


_space_group_magn.number_BNS  43.227
_space_group_magn.name_BNS  "F d' d' 2"
_space_group_magn.point_group_name  "m'm'2"
_space_group_magn.point_group_number  "7.4.23"
_cell_length_a                 12.67200
_cell_length_b                 12.67200
_cell_length_c                 14.62400
_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+2/3,-y,z,+1 
3 -y,-x+1/6,z+1/4,-1 
4 y,x+1/2,z+1/4,-1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x+1/6,y+5/6,z+1/2,+1 
3 x+1/3,y+2/3,z,+1 
4 x+1/2,y+1/2,z+1/2,+1 
5 x+2/3,y+1/3,z,+1 
6 x+5/6,y+1/6,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
Nd1_1 Nd 0.00000 0.00000 0.00000 1
Nd1_2 Nd 0.16667 0.16667 0.50000 1
Ge1_1 Ge 0.00000 0.00000 0.43900 1
Ge1_2 Ge 0.16667 0.16667 0.93900 1
Al1_1 Al 0.00000 0.00000 0.60900 1
Al1_2 Al 0.16667 0.16667 0.10900 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
Nd1_1 0.0 0.0 -3.03(9) mx,my,mz 3.03(9) ? ?
Nd1_2 0.0 0.0 3.03(9) 0,0,mz 3.03(9) ? ?

