#Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 06/08/2018 15:57:39
# Database entry: 1.98 DyFe4Ge2
# Cif-like file for the case 1.98


data_5yOhtAoR
_audit_creation_date            2018-06-08
_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                    'Dy Fe4 Ge2'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Journal of Magnetism and Magnetic Materials"
_citation_journal_volume        300
_citation_page_first            333
_citation_page_last             350
_citation_article_id            .
_citation_year                  2006
_citation_DOI                   10.1016/j.jmmm.2005.05.018

loop_
_citation_author_name
"P. Schobinger-Papamantellos"
"J. Rodriguez-Carvajal"
"G. Andre"
"K. Buschow"



_atomic_positions_source_database_code_ICSD   154829
_atomic_positions_source_other               "."

_transition_temperature     55
_experiment_temperature     46

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mSM4 4 2 general primary 20 .

_exptl_crystal_magnetic_properties_details
;
NPD
Below 45K and 28K two other magnetic phases exist.
The reported Cmmm atomic positional distortion, reported as a simultaneous structural phase transitions, can be considered a consequence of the symmetry breaking produced by the magnetic ordering. In fact, the effective space group according to the reported model would be Pmm2, and Cmmm is a supergroup of it.
The tetragonal paramagnetic phase is therefore taken here as the parent reference for the propagation vector and irreps, instead of the Cmmm.
;

_active_magnetic_irreps_details
;
1k magnetic structure
Single irrep of the parent tetragonal space group active. Model corresponds to a general direction within the small extended irrep (extended to -k).
The irrep is 4-dim with two k vectors. Only one k-vector active with a 2-dim extended small irrep.
The model breaks centrosymmetry and it is polar along the (1,1,0) direction of the parent tetragonal setting.
The active irrep would allow however two possible higher centrosymmetric symmetries by forcing special combinations of the basis modes. Apparently this possibility was not tested.
The model includes specific non-collinear relations between moments that are not symmetry forced.
;

_parent_space_group.name_H-M_alt  'P  4_2/m  n  m'
_parent_space_group.IT_number                       136
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/4 1/4 0]

_parent_space_group.child_transform_Pp_abc  'a-b,2a+2b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '-c,-a,b;3/2,0,0'


_space_group_magn.number_BNS  27.82
_space_group_magn.name_BNS  "P_c  c  c  2"
_space_group_magn.point_group_name  "mm21'"
_space_group_magn.point_group_number  "7.2.21"
_cell_length_a                 10.32220
_cell_length_b                 20.64440
_cell_length_c                 3.86090
_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,y+1/2,-z,+1
4 -x,y+1/2,z,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x,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
Dy1_1 Dy 0.00000 0.00000 0.50000 1
Dy1_2 Dy 0.00000 0.25000 0.00000 1
Dy1_3 Dy 0.50000 0.25000 0.50000 1
Dy1_4 Dy 0.50000 0.50000 0.00000 1
Fe1_1 Fe 0.866900 0.11100 0.00000 1
Fe1_2 Fe 0.133100 0.88900 0.00000 1
Fe1_3 Fe 0.778900 0.18295 0.50000 1
Fe1_4 Fe 0.221100 0.31705 0.50000 1
Fe1_5 Fe 0.366900 0.36100 0.00000 1
Fe1_6 Fe 0.633100 0.13900 0.00000 1
Fe1_7 Fe 0.278900 0.43295 0.50000 1
Fe1_8 Fe 0.721100 0.56705 0.50000 1
Ge1_1 Ge 0.21570 0.00000 0.00000 1
Ge1_2 Ge 0.00000 0.35855 0.50000 1
Ge1_3 Ge 0.00000 0.14145 0.50000 1
Ge1_4 Ge 0.715700 0.25000 0.00000 1
Ge1_5 Ge 0.50000 0.60855 0.50000 1
Ge1_6 Ge 0.50000 0.39145 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
Dy1_1 0.0 4.8(2) 0.0 0,my,0
Dy1_2 0.0 -4.8(2) 0.0 0,my,0
Dy1_3 0.0 -4.8(2) 0.0 0,my,0
Dy1_4 0.0 -4.8(2) 0.0 0,my,0
Fe1_1 1.3(3) -0.5(3) 0.0 mx,my,0
Fe1_2 0.3(4) -1.3(3) 0.0 mx,my,0
Fe1_3 1.3(3) -0.5(3) 0.0 mx,my,0
Fe1_4 -0.3(4) 1.3(3) 0.0 mx,my,0
Fe1_5 -1.3(3) 0.5(3) 0.0 mx,my,0
Fe1_6 0.3(4) -1.3(3) 0.0 mx,my,0
Fe1_7 -1.3(3) 0.5(3) 0.0 mx,my,0
Fe1_8 -0.3(4) 1.3(3) 0.0 mx,my,0

