#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:15:08
# Database entry: 1.136 AgCrS2
# Cif-like file for the case 1.136


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                    'Ag Cr S2'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Phys. Rev. B "
_citation_journal_volume        83
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            184413
_citation_year                  2011
_citation_DOI                   10.1103/PhysRevB.83.184413

loop_
_citation_author_name
"F. Damay"
"C. Martin"
"V. Hardy"
"G. Andre"
"S. Petit"
"A. Maignan"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     41
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mC1CA1 6 2 general primary 2 .
GM1 1 1 . secondary 6 yes
GM3 2 2 special secondary 6 yes
L1 3 1 . secondary 8 no

_exptl_crystal_magnetic_properties_details
;
NPD
simultaneous structural transition to a monoclinic structure reported to have Cm symmetry with transformation: (-1/3a+1/3b-2/c,-a-b,-1/3a+1/3b+1/3c;0,0,0)from the parent R3m unit cell.
Positional structure from a 10K measurement with the mentioned space group Cm
The propagation vector is reported erroneously to be (0,0,1/4) in the monoclinic setting. It is in fact (1,0,1/4).
Here the paramagnetic structure is taken as parent and the propagation vector is given in the rombohedral parent setting (hexagonal).
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal symmetry (two possible)
the supposedly simultaneous structural transition is probably part of the magnetic transition, the monoclinic structural distortion being a magnetically induced effect.
structural distortion modes compatible with the magnetic symmetry break are detected.
;

_parent_space_group.name_H-M_alt  'R  3m'
_parent_space_group.IT_number                       160
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [-3/4 3/4 -3/4]

_parent_space_group.child_transform_Pp_abc  '-1/3a+1/3b-2/3c,-a-b,-4/3a+4/3b+4/3c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a-c,-b,-2a+c;0,0,0'


_space_group_magn.number_BNS  8.35
_space_group_magn.name_BNS  "C_c  m"
_space_group_magn.point_group_name  "m1'"
_space_group_magn.point_group_number  "4.2.10"
_cell_length_a                 13.7861
_cell_length_b                 3.5042
_cell_length_c                 28.4528
_cell_angle_alpha              90.00
_cell_angle_beta               155.276
_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+1/2,z+1/2,+1
3 x+1/2,y+1/2,z,-1
4 x,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
Cr1_1 Cr 0.00000 0.00000 0.00000 1
Cr1_2 Cr 0.50000 0.50000 0.25000 1
Ag1_1 Ag 0.8459 0.00000 0.0381 1
Ag1_2 Ag 0.3459 0.50000 0.2881 1
S1_1 S 0.7263 0.00000 0.0665 1
S1_2 S 0.2263 0.50000 0.3165 1
S2_1 S 0.2688 0.00000 0.1841 1
S2_2 S 0.7688 0.50000 0.4341 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
Cr1_1 0.0 2.66(2) 0.0 0,my,0
Cr1_2 0.0 2.66(2) 0.0 0,my,0

