#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 03/31/2026
# Submitted by D. Khalyavin

data_5yOhtAoR
_audit_creation_date            2026-03-31
_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 B4"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        109
_citation_page_first            .
_citation_page_last             .
_citation_article_id            L220411
_citation_year                  2024
_citation_DOI                   10.1103/PhysRevB.109.L220411

loop_
_citation_author_name
"D.D. Khalyavin"
"D. Brunt"
"N. Qureshi"
"A.R. Wildes"
"B. Ouladdiaf"
"R.D. Johnson"
"G. Balakrishnan"
"O.A. Petrenko"


_temperature_position_structure         25
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     17.5
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM3- 1 1 . primary 1 .
mGM5- 2 2 special secondary 1 yes
mGM4- 1 1 . secondary 1 no 
mB2 8 1 special primary 6 .
mB1 8 1 special secondary 6 yes

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at 25K
The structure is described in the standard setting of the MSG. This is different than the setting used in the graphical representations of the article.
This ground state sets in below 4.9K
An intermediate incommensurate phase (see #1.1.162) is reported.
;

_active_magnetic_irreps_details
;

mB2 and mB1 irreps are associated with k2=[1/5 0 -2/5] and k3=[2/5 0 -4/5] prpagation vectors, respectively. the second can be considered a secondary third harmonic of the first one.
The c-component of the magnetic moments forms anharmonic spin density wave with UUUDD and UUDUD sequences along the a- and c-axis of the parent tetragonal space group.

;

_parent_space_group.name_H-M_alt  'P 4/m b m'
_parent_space_group.IT_number                       127
_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] 
k2 [1/5 0 -2/5] 

_parent_space_group.child_transform_Pp_abc  'a-3c,b,a+2c;0,0,1/2'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,0,0'

_space_group_magn.number_BNS  14.77
_space_group_magn.name_BNS  "P 2_1'/c"
_space_group_magn.point_group_name  "2'/m"
_space_group_magn.point_group_number  "5.3.14"
_cell_length_a                 14.25359
_cell_length_b                 7.21390
_cell_length_c                 10.91818
_cell_angle_alpha              90.00000
_cell_angle_beta               108.24000
_cell_angle_gamma              90.00000

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 x,-y+1/2,z+1/2,+1 
3 -x,y+1/2,-z+1/2,-1 
4 -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
_atom_site_occupancy
Nd1 Nd 0.02720 0.68200 0.79080 1.00000
Nd2 Nd 0.22720 0.68200 0.59080 1.00000
Nd3 Nd 0.42720 0.68200 0.39080 1.00000
Nd4 Nd 0.62720 0.68200 0.19080 1.00000
Nd5 Nd 0.82720 0.68200 -0.00920 1.00000
B1 B -0.05921 0.50000 0.55921 1.22024
B2 B 0.14079 0.50000 0.35921 1.22024
B3 B 0.34079 0.50000 0.15921 1.22024
B4 B 0.54079 0.50000 -0.04079 1.22024
B5 B 0.74079 0.50000 0.75921 1.22024
B6 B 0.03492 -0.08728 0.55238 1.20976
B7 B 0.23492 -0.08728 0.35238 1.20976
B8 B 0.43492 -0.08728 0.15238 1.20976
B9 B 0.63492 -0.08728 -0.04762 1.20976
B10 B 0.83492 -0.08728 0.75238 1.20976
B11 B 0.07024 0.46135 0.60536 1.17564
B12 B 0.27024 0.46135 0.40536 1.17564
B13 B 0.47024 0.46135 0.20536 1.17564
B14 B 0.67024 0.46135 0.00536 1.17564
B15 B 0.87024 0.46135 0.80536 1.17564
B16 B 0.18454 0.17561 0.77681 1.17564
B17 B 0.38454 0.17561 0.57681 1.17564
B18 B 0.58454 0.17561 0.37681 1.17564
B19 B 0.78454 0.17561 0.17681 1.17564
B20 B -0.01546 0.17561 -0.02319 1.17564

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
Nd1 2.27867 1.13338 -0.03009 Mx,My,Mz 2.548(8)
Nd2 0.43089 1.13338 1.38531 Mx,My,Mz 1.737(5)
Nd3 2.27805 1.13338 -0.02961 Mx,My,Mz 2.548(8)
Nd4 2.27805 1.13338 -0.02961 Mx,My,Mz 2.548(8)
Nd5 0.43089 1.13338 1.38531 Mx,My,Mz 1.737(5)

