#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:11:44
# Database entry: 1.95 BaNd2O4
# Cif-like file for the case 1.95


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                    'Ba Nd2 O4'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        90
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            134403
_citation_year                  2014
_citation_DOI                   10.1103/PhysRevB.90.134403

loop_
_citation_author_name
"A.A. Aczel"
"L. Li"
"V.O. Garlea"
"J.-Q. Yan"
"F. Weickert"
"M. Jaime"
"B. Maiorov"
"R. Movshovich"
"L. Civale"
"V. Keppens"
"D. Mandrus"



_atomic_positions_source_database_code_ICSD   78486
_atomic_positions_source_other               .

_transition_temperature     1.7
_experiment_temperature     0.3

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mT2 2 2 special primary 6 .

_exptl_crystal_magnetic_properties_details
;
NPD
lattice parameters from reference.
Non-standard setting for of the parent Pnma setting
One of the Nd sites remains magnetically disordered
Two models are undistinguishable (the second one is entry 1.96).
The ordered and disordered Nd sites are interchanged in the two possible models.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal symmetry (4 possible, two polar)
The alternative model not-distinguishable in experiment (entry 1.96) corresponds to a different irrep.
;

_parent_space_group.name_H-M_alt  'P  n  a  m'
_parent_space_group.IT_number                       62
_parent_space_group.transform_Pp_abc  'a,c,-b;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 1/2 1/2]

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


_space_group_magn.number_BNS  14.80
_space_group_magn.name_BNS  "P_a  2_1/c"
_space_group_magn.point_group_name  "2/m1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 10.573(1)
_cell_length_b                 24.864(2)
_cell_length_c                 7.202(2)
_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+1/2,-y+3/4,-z+1/4,+1
3 -x,-y,-z,+1
4 -x+1/2,y+3/4,z+1/4,+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,y,z+1/2,-1
4 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
Ba1 Ba 0.74990 0.32335 0.12500 1
Nd1 Nd 0.41940 0.30630 0.12500 1
Nd2 Nd 0.42350 0.05640 0.12500 1
O1 O 0.20500 0.08450 0.12500 1
O2 O 0.12100 0.24200 0.12500 1
O3 O 0.52400 0.39400 0.12500 1
O4 O 0.44600 0.20750 0.12500 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
Nd1 1.39(1) 2.25(1) 0.0 mx,my,mz
Nd2 0.0 0.0 0.0 mx,my,mz

