#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/30/2017 16:45:47
# Database entry: 1.1.18 NdFe3B4O12
# Cif-like file for the case 1.1.18


data_5yOhtAoR
_audit_creation_date            2017-11-30
_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                    'Nd Fe3 B4 O1 2'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        81
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            094429
_citation_year                  2010
_citation_DOI                   10.1103/PhysRevB.81.094429

loop_
_citation_author_name
"M. Janoschek"
"P. Fischer"
"J. Schefer"
"B. Roessli"
"V. Pomjakushin"
"M. Meven"
"V. Petricek"
"G. Petrakovskii"
"L. Bezmaternikh"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     13.5
_experiment_temperature     5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mLD3 2 1 . primary 4 .

_exptl_crystal_magnetic_properties_details
;
NSD
Commensurate AFM phase between 30K and 13.5K (see entry 1.7)
From the many models reported in the reference, this is the one refined with JANA2006 under maximal symmetry.
very small incommensurability
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
non-polar symmetry. No twinning except trivial one.
Nd1 circular spin helix and the sign of its helicity is symmetry dictated.
MSSG only forces a elliptical spin helix for Fe1 with elliptical axes long (1,0,0) and (1,2,0). The sign of Fe1 spin helicity is not forced by symmetry.
2-dim active irrep, which means a one to one correspondence with the MSSG, but less free parameters than in the representation approach, due to the inclusion of the symmetry properties for operations changing k into -k.
Helices of the other Fe atoms in the basic unit cell are related by the three-fold rotation operations.
The MSSG allows a z component of the Fe1 spin modulation (non-observed). But to comply with the MSSG it should be in phase with the spin component along (1,2,0), i.e. it should be null when the Fe1 spin points along (1,0,0).
MSSG setting used has a 1/3 origin shift along x4 with respect to the default setting in JANA2006.
;

_parent_space_group.name_H-M_alt              'R 32'
_parent_space_group.IT_number             155
_parent_space_group.transform_Pp_abc    'a,b,c;0,0,0'

_cell_modulation_dimension               1

loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 0.000000 0.000000 1.502


_parent_space_group.child_transform_Pp_abc  'a,b,c;0,0,0'

_space_group.magn_ssg_name  "R321'(00\g)t0s"
_space_group.magn_point_group_name  "321'"
_space_group.magn_point_group_number  "18.2.66"
_cell_length_a                 9.594
_cell_length_b                 9.594
_cell_length_c                 7.603
_cell_angle_alpha              90
_cell_angle_beta               90
_cell_angle_gamma              120

loop_
_space_group_symop_magn_ssg_operation.id
_space_group_symop_magn_ssg_operation.algebraic
1 x1,x2,x3,x4,+1
2 -x2,x1-x2,x3,x4+1/3,+1
3 -x1+x2,-x1,x3,x4+2/3,+1
4 x2,x1,-x3,-x4+1/3,+1
5 x1-x2,-x2,-x3,-x4,+1
6 -x1,-x1+x2,-x3,-x4+2/3,+1

loop_
_space_group_symop_magn_ssg_centering.id
_space_group_symop_magn_ssg_centering.algebraic
1 x1,x2,x3,x4,+1
2 x1+2/3,x2+1/3,x3+1/3,x4,+1
3 x1+1/3,x2+2/3,x3+2/3,x4,+1
4 x1,x2,x3,x4+1/2,-1
5 x1+2/3,x2+1/3,x3+1/3,x4+1/2,-1
6 x1+1/3,x2+2/3,x3+2/3,x4+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
Nd1 Nd 0 0 0 1
Fe1 Fe 0.5505(3) 0 0 1
B1 B 0 0 0.5 1
B2 B 0.4468(5) 0 0.5 1
O1 O 0.8586(8) 0 0.5 1
O2 O 0.5903(6) 0 0.5 1
O3 O 0.4533(5) 0.1448(5) 0.5182(4) 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 0 0 0 0,0,0
Fe1 0 0 0 0,0,0

loop_
_atom_site_Fourier_wave_vector.seq_id
_atom_site_Fourier_wave_vector.q1_coeff
1 1

loop_
_atom_site_moment_Fourier.atom_site_label
_atom_site_moment_Fourier.axis
_atom_site_moment_Fourier.wave_vector_seq_id
_atom_site_moment_Fourier_param.cos
_atom_site_moment_Fourier_param.sin
_atom_site_moment_Fourier_param.cos_symmform
_atom_site_moment_Fourier_param.sin_symmform
Nd1 x 1 1.08(9) 0.623 1.73205*mxs1 mxs1
Nd1 y 1 0 1.246 0 2*mxs1
Nd1 z 1 0 0 0 0
Fe1 x 1 4.17(4) 2.41 mxc1 mxs1
Fe1 y 1 0 4.82 0 2*mxs1
Fe1 z 1 0 0 0 mzs1


