#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 10/04/2021 

data_5yOhtAoR
_audit_creation_date            2021-04-10
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        83
_citation_page_first            .
_citation_page_last             .
_citation_article_id            144429
_citation_year                  2011
_citation_DOI                   10.1103/PhysRevB.83.144429

loop_
_citation_author_name
"N. Emery"
"E. J. Wildman"
"J. M. S. Skakle"
"A. C. Mclaughlin"
"R. I. Smith"
"A. N. Fitch"

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature  10
_experiment_temperature  2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM5-  2  2  special  primary  2  .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at 290K
Above 10K up to 335K, only Mn moments are ordered in another with a different MSG (see entry #0.620)
The direction of the moments on the basal plane is undetermined. A direction, which corresponds to a maximal symmetry has been chosen.
See entry #0.622 for a similar model of this phase, but with a significantly different Mn moment magnitude, and different transitions temperatures.
The value of the Mn moment magnitude in the text of the paper (3.54) differs from the one in the supplemental material. This latter has been assumed to be correct.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal symmetry
2-dim irrep along a special direction as primary
;

_parent_space_group.name_H-M_alt  'P  4/n  m  m'
_parent_space_group.IT_number                       129
_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;1/4,-1/4,1/2'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;1/4,1/4,0'

_space_group_magn.number_BNS  59.407
_space_group_magn.name_BNS  "P m' m n"
_cell_length_a             4.04831(2)
_cell_length_b             4.04831
_cell_length_c             8.8808(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+1/2,-z,+1 
3 x,-y,z,+1 
4 x+1/2,y+1/2,-z,+1 
5 -x+1/2,y+1/2,-z,-1 
6 -x,-y,z,-1 
7 -x+1/2,-y+1/2,-z,-1 
8 -x,y,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
Mn1 Mn 0.00000 0.00000 0.00000
Nd1 Nd 0.00000 0.50000 0.63033(9)
As1 As 0.00000 0.50000 0.1746(2)
O1 O 0.50000 0.50000 0.50000

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
_atom_site_moment.magnitude
Mn1 0.00000 -3.33(4) 0.00000 0,my,0   3.33(4)
Nd1 0.00000 -1.93(4) 0.00000 0,my,0  1.93(4)

