#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 28/08/2019


data_5yOhtAoR
_audit_creation_date            2019-08-28
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "PHYSICAL REVIEW MATERIALS"
_citation_journal_volume        3
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            083604
_citation_year                  2019
_citation_DOI                   10.1103/PhysRevMaterials.3.083604

loop_
_citation_author_name
"S.R. Maity"
"M. Ceretti"
"L. Keller"
"J. Schefer"
"T. Shang"
"E. Pomjakushina"
"M. Meven"
"D. Sheptyakov"
"A. Cervellino"
"W. Paulus"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature  53
_experiment_temperature  2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM3+  1  1  .  primary  2  .

_exptl_crystal_magnetic_properties_details
;
NSD
Nd spins only order below 10K
Below 30K an incommensurate phase emerges and coexists at 2K with this one.
Occupation factors have been re-interpreted. The interpretation may be wrong.
Some occupation factors are larger than 1
The Figure of the structure in the reference (Figure 6b) is not fully consistent with the table of the supplemental material. The Table has been assumed to be the correct one.
Figure 6b seems to include an origin choice which implies a non-standard setting for the reported MSG and opposite relative signs of the Nd and Ni spins.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (6 possible)
1-dim irrep active
The propagation vector (1,0,0) reported in the reference is equivalent to (0,0,0), and this latter is the one listed here.
;

_parent_space_group.name_H-M_alt  'P 4_2/n c m'
_parent_space_group.IT_number                       138
_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,b,c;0,0,0'



_space_group_magn.number_BNS  138.525
_space_group_magn.name_BNS  "P 4_2/n c' m'"
_cell_length_a             5.45870
_cell_length_b             5.45870
_cell_length_c             12.15380
_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 -y+1/2,x,z+1/2,+1
3 y,-x+1/2,z+1/2,+1
4 -x+1/2,-y+1/2,z,+1
5 -x,-y,-z,+1
6 y+1/2,-x,-z+1/2,+1
7 -y,x+1/2,-z+1/2,+1
8 x+1/2,y+1/2,-z,+1
9 x+1/2,-y,-z+1/2,-1
10 -x,y+1/2,-z+1/2,-1
11 y+1/2,x+1/2,-z,-1
12 -y,-x,-z,-1
13 -x+1/2,y,z+1/2,-1
14 x,-y+1/2,z+1/2,-1
15 -y+1/2,-x+1/2,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

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 0.98731 0.98731 0.36104 1.
Ni1 Ni 0.00000 0.00000 0.00000 1.
O1 O 0.25000 0.25000 0.97660 1.021
O2 O 0.04730 0.04730 0.17790 1.011
O3 O 0.75000 0.25000 0.00000 0.966
O4 O 0.75000 0.25000 0.75000 0.11

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 1.15(3) 1.15000 0.00000 mx,mx,mz
Ni1 0.81(5) 0.81000 0.00000 mx,mx,mz

