#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 07/05/2024 
# From an file submitted by S. Esser

data_DyTe3
_audit_creation_date            2024-07-05
_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 Te3"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Nat. Commun."
_citation_journal_volume        15
_citation_page_first            .
_citation_page_last             .
_citation_article_id            4291
_citation_year                  2024
_citation_DOI                   10.1038/s41467-024-47127-5

loop_
_citation_author_name
"S. Akatsuka"
"S. Esser"
"S. Okumura"
"R. Yambe"
"R. Yamada"
"M.M. Hirschmann"
"S. Aji"
"J.S. White"
"S. Gao"
"Y. Onuki"
"T.-h. Arima"
"T. Nakajima"
"M. Hirschberger"

_atomic_positions_source_database_code_ICSD  630341
_atomic_positions_source_other               .

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_transition_temperature     3.6
_experiment_temperature     2.2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mT1 2 2 special primary 2 .
mH4(1,0,1/5) 2 1 general primary 4 .
mH2(1,0,1/5) 2 1 general primary? 4 yes
mH4(1,0,3/5) 2 1 general secondary 4 yes
mH4(1,0,3/5) 2 1 general secondary 4 yes
mY2+ 1 1 . secondary 1 yes
mY4+ 1 1 . secondary 1 yes
mY1- 1 1 . secondary 1 yes
mY3- 1 1 . secondary 1 no
mH1(1,0,1/10) 2 1 general secondary 2 no
mH3(1,0,1/10) 2 1 general secondary 2 no
mH1(1,0,3/10) 2 1 general secondary 2 no
mH3(1,0,3/10) 2 1 general secondary 2 no

_exptl_crystal_magnetic_properties_details
;
NSD
Positional structure from ICSD 630341, lattice parameters refined at base-T
;

_active_magnetic_irreps_details
;
2k magnetic structure in zero field
Magnetic order breaks the symmetry into a polar group. Polarity is on the plane perpendicular to a, in the parent setting.
Propagation vector k1 is actually incommensurate with k1 = [0 1 0.21] in the parent setting, phase relation to AFM part (0 1 1/2) is therefore not fixed. Here a commensurate approximation is described. 
Magnetic space group analysis assumes crystallographic Cmcm parent structure, ignoring possible symmetry reduction to C2cm by charge order proposed in DOI: 10.1021/ja0641608
According to the irrep decomposition performed in this database with ISODISTORT of the reported model, spin modes for three different irreps have prevailing amplitudes corresponding to the propagation vectors (1,0,1/2) and (1,0,1/5), but two of them are sufficient to reach the realised MSG. Secondary irreps coresponding to higher harmonics with propagation vectors (1,0,3/5) and (1,0,0) have also a significant contribution to the proposed spin arrangement. 
;

_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 [1 0 1/5]
k2 [1 0 1/2]


_parent_space_group.child_transform_Pp_abc  'b,a,-a-10c;0,3/4,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,0,0'

_space_group_magn.number_BNS  "7.30"
_space_group_magn.name_BNS  "P_C c"
_space_group_magn.point_group_name  "m.1'"
_space_group_magn.point_group_number  "4.2.10"
_cell_length_a                     25.38100
_cell_length_b                     4.30200
_cell_length_c                     49.94913
_cell_angle_alpha                  90.00000
_cell_angle_beta                   120.53981
_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,-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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy1 Dy 0.14478 0.75000 -0.02500 1.0000
Dy2 Dy 0.04478 0.75000 0.87500 1.0000
Dy3 Dy -0.05522 0.75000 0.77500 1.0000
Dy4 Dy 0.84478 0.75000 0.67500 1.0000
Dy5 Dy 0.74478 0.75000 0.57500 1.0000
Dy6 Dy 0.25522 0.25000 -0.07500 1.0000
Dy7 Dy 0.15522 0.25000 0.82500 1.0000
Dy8 Dy 0.05522 0.25000 0.72500 1.0000
Dy9 Dy -0.04478 0.25000 0.62500 1.0000
Dy10 Dy 0.85522 0.25000 0.52500 1.0000
Te1 Te -0.00036 0.75000 -0.07500 1.0000
Te2 Te -0.09964 0.75000 -0.02500 1.0000
Te3 Te 0.89964 0.75000 0.82500 1.0000
Te4 Te 0.80036 0.75000 0.87500 1.0000
Te5 Te 0.79964 0.75000 0.72500 1.0000
Te6 Te 0.70036 0.75000 0.77500 1.0000
Te7 Te 0.69964 0.75000 0.62500 1.0000
Te8 Te 0.60036 0.75000 0.67500 1.0000
Te9 Te 0.59964 0.75000 0.52500 1.0000
Te10 Te 0.50036 0.75000 0.57500 1.0000
Te11 Te 0.26859 0.75000 -0.02500 1.0000
Te12 Te 0.63141 0.75000 -0.07500 1.0000
Te13 Te 0.16859 0.75000 0.87500 1.0000
Te14 Te 0.53141 0.75000 0.82500 1.0000
Te15 Te 0.06859 0.75000 0.77500 1.0000
Te16 Te 0.43141 0.75000 0.72500 1.0000
Te17 Te -0.03141 0.75000 0.67500 1.0000
Te18 Te 0.33141 0.75000 0.62500 1.0000
Te19 Te 0.86859 0.75000 0.57500 1.0000
Te20 Te 0.23141 0.75000 0.52500 1.0000
Te21 Te 0.35031 0.75000 -0.07500 1.0000
Te22 Te 0.54969 0.75000 -0.02500 1.0000
Te23 Te 0.25031 0.75000 0.82500 1.0000
Te24 Te 0.44969 0.75000 0.87500 1.0000
Te25 Te 0.15031 0.75000 0.72500 1.0000
Te26 Te 0.34969 0.75000 0.77500 1.0000
Te27 Te 0.05031 0.75000 0.62500 1.0000
Te28 Te 0.24969 0.75000 0.67500 1.0000
Te29 Te -0.04969 0.75000 0.52500 1.0000
Te30 Te 0.14969 0.75000 0.57500 1.0000

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
Dy1 6.877 6.235 3.088 Mx,My,Mz     8.61     ?     ?
Dy2 -1.397 -6.235 -6.524 Mx,My,Mz  8.61     ?     ?
Dy3 -5.358 6.235 -6.458 Mx,My,Mz   8.61     ?     ?
Dy4 -3.434 -6.235 3.403 Mx,My,Mz   8.61     ?     ?
Dy5 3.544 6.235 6.893 Mx,My,Mz     8.61     ?     ?
Dy6 4.989 6.235 6.632 Mx,My,Mz     8.61     ?     ?
Dy7 4.331 -6.235 -2.419 Mx,My,Mz   8.61     ?     ?
Dy8 -3.292 6.235 -6.890 Mx,My,Mz   8.61     ?     ?
Dy9 -6.869 -6.235 -3.989 Mx,My,Mz  8.61     ?     ?
Dy10 0.788 6.235 6.299 Mx,My,Mz    8.61     ?     ?

