#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:20:13
# Database entry: 2.16 Ce2PdGe3
# Cif-like file for the case 2.16


data_5yOhtAoR
_audit_creation_date            2017-11-19
_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                    'Ce2 Pd Ge3'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        94
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            014418
_citation_year                  2016
_citation_DOI                   10.1103/PhysRevB.94.014418

loop_
_citation_author_name
"J. Cedervall"
"P. Beran"
"M. Vennstrom"
"T. Danielsson"
"S. Ronneteg"
"V. Hoglin"
"D. Lindell"
"O. Eriksson"
"G. Andre"
"Y. Andersson"
"P. Nordblad"
"M. Sahlberg"




_atomic_positions_source_database_code_ICSD   427680
_atomic_positions_source_other               .

_transition_temperature     2.3
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mR1- 2 1 . primary 3 .
mGM2- 1 1 . primary 1 .
mGM5+ 2 2 special primary 3 .
mGM4+ 1 1 . primary 1 .

_exptl_crystal_magnetic_properties_details
;
NPD
Several models are reported undistinguishable. The model here corresponds to the one represented in Fig. 7 of the reference. The parameters given in the article required some reintepretation, which may not be correct.
A previous phase at higher temperatures with only the 1-dim irrep mGM2- as active order parameter is also reported in the same reference (see entry #0.166).
;

_active_magnetic_irreps_details
;
2k magnetic structure
Despite its apparent simplicity this structure involves four different magnetic irreps, all of them acting as primary and present in the spin configuration, i.e. they all break the symmetry further, and none of them can be considered an induced effect.
Many other magnetic irreps are symmetry allowed as secondary, but not present.
Alternative more simple models with only two primary irreps, as usually expected, were not fully discussed and characterized in the reference.
;

_parent_space_group.name_H-M_alt  'P  4_2/m  m  c'
_parent_space_group.IT_number                       131
_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 0 0]

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


_space_group_magn.number_BNS  6.20
_space_group_magn.name_BNS  "P  m'  "
_space_group_magn.point_group_name  "m'"
_space_group_magn.point_group_number  "4.3.11"
_cell_length_a                 8.48880
_cell_length_b                 4.24440
_cell_length_c                 29.58560
_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

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/2,y,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
Ce1_1 Ce 0.00000 0.50000 0.00000 1.
Ce1_2 Ce 0.25000 0.00000 0.25000 1.
Ce1_3 Ce 0.00000 0.50000 0.50000 1.
Ce1_4 Ce 0.25000 0.00000 0.75000 1.
Ce2_1 Ce 0.25000 0.50000 0.12500 1.
Ce2_2 Ce 0.25000 0.50000 0.37500 1.
Ce2_3 Ce 0.25000 0.50000 0.62500 1.
Ce2_4 Ce 0.25000 0.50000 0.87500 1.
Ge1_1 Ge 0.00000 0.00000 0.16662 1.
Ge1_2 Ge 0.00000 0.00000 0.41662 1.
Ge1_3 Ge 0.00000 0.00000 0.83339 1.
Ge1_4 Ge 0.00000 0.00000 0.08338 1.
Ge1_5 Ge 0.00000 0.00000 0.66661 1.
Ge1_6 Ge 0.00000 0.00000 0.91661 1.
Ge1_7 Ge 0.00000 0.00000 0.33338 1.
Ge1_8 Ge 0.00000 0.00000 0.58339 1.
Ge2_1 Ge 0.00000 0.50000 0.20938 0.458
Ge2_2 Ge 0.25000 0.00000 0.45938 0.458
Ge2_3 Ge 0.00000 0.50000 0.79062 0.458
Ge2_4 Ge 0.25000 0.00000 0.04062 0.458
Ge2_5 Ge 0.00000 0.50000 0.70938 0.458
Ge2_6 Ge 0.25000 0.00000 0.95938 0.458
Ge2_7 Ge 0.00000 0.50000 0.29062 0.458
Ge2_8 Ge 0.25000 0.00000 0.54062 0.458
Pd1_1 Pd 0.00000 0.50000 0.20938 0.542
Pd1_2 Pd 0.25000 0.00000 0.45938 0.542
Pd1_3 Pd 0.00000 0.50000 0.79062 0.542
Pd1_4 Pd 0.25000 0.00000 0.04062 0.542
Pd1_5 Pd 0.00000 0.50000 0.70938 0.542
Pd1_6 Pd 0.25000 0.00000 0.95938 0.542
Pd1_7 Pd 0.00000 0.50000 0.29062 0.542
Pd1_8 Pd 0.25000 0.00000 0.54062 0.542

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Ce1_1 -0.63(1) 0.0 0.69(2) mx,0,mz
Ce1_2 -0.63 0.0 -0.69 mx,0,mz
Ce1_3 -0.63 0.0 0.69 mx,0,mz
Ce1_4 -0.63 0.0 -0.69 mx,0,mz
Ce2_1 0.74(1) 0.0 -1.69 mx,0,mz
Ce2_2 0.74 0.0 1.69 mx,0,mz
Ce2_3 -0.74 0.0 -1.69 mx,0,mz
Ce2_4 -0.74 0.0 1.69 mx,0,mz

