#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 16:49:17
# Database entry: 0.29 Er2Ti2O7
# Cif-like file for the case 0.29


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                    'Er2 Ti2 O7'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "J. Phys.: Condens. Matter"
_citation_journal_volume        19
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            452201
_citation_year                  2007
_citation_DOI                   10.1088/0953-8984/19/45/452201

loop_
_citation_author_name
"A. Poole"
"A.S. Wills"
"E. Lelievre-Berna"






_atomic_positions_source_database_code_ICSD   24152
_atomic_positions_source_other               .

_transition_temperature     1.173
_experiment_temperature     0.05

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM3+ 2 2 'special' 'primary' ? ?
mGM2+ 1 1 . 'secondary' ? ?

_exptl_crystal_magnetic_properties_details
;
Neutron polarimetry
modulus m: 3.25
magn. moment components are given with non significant digits to yield the reported modulus.
;

_active_magnetic_irreps_details
;
1k magnetic structure
non-maximal magnetic symmetry
secondary irrep mode allowed, but not present. Correlation of mz component of Er1 with mx,my due to the presence of only the primary mode.
;

_parent_space_group.name_H-M_alt  'F  d  -3m'
_parent_space_group.IT_number                       227
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 0]

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


_space_group_magn.number_BNS  141.554
_space_group_magn.name_BNS  "I  4_1'/a  m'  d"
_space_group_magn.point_group_name  "4'/mm'm"
_space_group_magn.point_group_number  "15.4.56"
_cell_length_a                 10.0762
_cell_length_b                 10.0762
_cell_length_c                 10.0762
_cell_angle_alpha              90.0000
_cell_angle_beta               90.0000
_cell_angle_gamma              90.0000

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1
2 -x+1/4,-y+1/4,z,+1
3 -x+3/4,y+1/2,-z+1/4,+1
4 x,-y+1/4,-z+1/4,+1
5 -x+1/2,-y,-z+1/2,+1
6 x+3/4,y+1/4,-z+1/2,+1
7 x+3/4,-y+1/2,z+1/4,+1
8 -x+1/2,y+3/4,z+1/4,+1
9 -y,x+1/4,z+1/4,-1
10 y+1/4,-x,z+1/4,-1
11 y+1/4,x+3/4,-z+1/2,-1
12 -y,-x+1/2,-z+1/2,-1
13 y+1/2,-x+3/4,-z+1/4,-1
14 -y+1/4,x,-z+1/4,-1
15 -y+1/4,-x+1/4,z,-1
16 y,x,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+1/2,+1
3 x+1/2,y,z+1/2,+1
4 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
Er1 Er 0.00000 0.00000 0.00000 1
Ti1 Ti 0.00000 0.00000 0.50000 1
O1 O 0.62500 0.62500 0.12500 1
O2_1 O 0.58000 0.87500 0.87500 1
O2_2 O 0.87500 0.87500 0.58000 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
Er1 1.325 1.325 -2.65 mx,mx,mz

