#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 16:54:49
# Database entry: 0.89 BaMn2Bi2
# Cif-like file for the case 0.89


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 Mn2 Bi2'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        89
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            064417
_citation_year                  2014
_citation_DOI                   10.1103/PhysRevB.89.064417

loop_
_citation_author_name
"S. Calder"
"B. Saparov"
"H.B. Cao"
"J.L. Niedziela"
"M.D. Lumsden"
"A.S. Sefat"
"A.D. Christianson"






_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               "Saparov et al., Journal of Solid State Chemistry 204 (2013) 32"

_transition_temperature     390
_experiment_temperature     4

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
? ? ? ? ? ? ?

_exptl_crystal_magnetic_properties_details
;
NSD
A non-zero propagation vector is mentioned in the article, but it is equivalent to k=0. Reported spin configuration is also consistent with k=0.
probably semiconductor
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (6 possible)
1-dim active irrep (i.e. equivalence between the irrep and the magnetic space group)
;

_parent_space_group.name_H-M_alt  'I  4/m  m  m'
_parent_space_group.IT_number                       139
_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  139.536
_space_group_magn.name_BNS  "I  4'/m'  m'  m"
_space_group_magn.point_group_name  "4'/m'm'm"
_space_group_magn.point_group_number  "15.5.57"
_cell_length_a                 4.49020
_cell_length_b                 4.49020
_cell_length_c                 14.68700
_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,-y,-z,+1
3 -x,y,-z,+1
4 -x,-y,z,+1
5 y,-x,-z,+1
6 -y,x,-z,+1
7 -y,-x,z,+1
8 y,x,z,+1
9 -y,x,z,-1
10 y,-x,z,-1
11 y,x,-z,-1
12 -y,-x,-z,-1
13 -x,-y,-z,-1
14 -x,y,z,-1
15 x,-y,z,-1
16 x,y,-z,-1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/2,y+1/2,z+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
Ba1 Ba 0.00000 0.00000 0.00000 1
Mn1 Mn 0.00000 0.50000 0.25000 1
Bi1 Bi 0.00000 0.00000 0.3692 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
Mn1 0.0 0.0 3.83(4) 0,0,mz

