#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 02/16/2022

data_5yOhtAoR
_audit_creation_date            2022-02-16
_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                    "Li0.003 Mn Te"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW MATERIALS"
_citation_journal_volume        6
_citation_page_first            .
_citation_page_last             .
_citation_article_id            014404
_citation_year                  2022
_citation_DOI                   10.1103/PhysRevMaterials.6.014404

loop_
_citation_author_name
"D. H. Moseley"
"K. M. Taddei"
"J. Yan"
"M. A. McGuire"
"S. Calder"
"M. M. H. Polash"
"D. Vashaee"
"X. Zhang"
"H. Zhao"
"D. S. Parker"
"R. S. Fishman"
"R. P. Hermann"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     307
_experiment_temperature     4

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM4+ 1 1 . primary 1 .
mGM5+ 2 2 special primary 1 .
mGM2+ 1 1 . secondary 1 no
mGM6+ 2 2 special secondary 1 no


_exptl_crystal_magnetic_properties_details
;
NPD
The MSG of the reported model allows weak FM on the plane perpendicular to the monoclinic axis (1,1,0)
The Mn moment magnitude is given here a rough value estimated from the curve reported in the article
Canting angle from the c axis: 8 degrees (also estimated from a curve in the article)
;

_active_magnetic_irreps_details
;
1k magnetic structure
two irreps involved as primary irreps
The arrangement of the Mn moment components on the ab plane corresponds to the irrep mGM5+, observed in the pure MnTe compound with the direction taken such that the resulting MSG would be Cm'c'm if the mz would be null, while the mz components are arranged according to the irrep mGM2+, which would result, if alone, in the MSG P6_3'/m'm'c. This corrects the MSG, which is mentioned in the article.
The secondary irreps allowed by the MSG, not present in the proposed model, correspond to FM modes on the plane perpendicular to the monoclinic axis along (1,1,0)
;

_parent_space_group.name_H-M_alt  'P 6_3/m m c'
_parent_space_group.IT_number                       194
_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,a+b,c;0,0,0'

_space_group_magn.number_BNS  12.62
_space_group_magn.name_BNS  "C 2'/m'"
_space_group_magn.point_group_name  "2'/m'"
_space_group_magn.point_group_number  "5.5.16"
_cell_length_a                 4.11422
_cell_length_b                 4.11422
_cell_length_c                 6.6622
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_cell_angle_gamma              120.00

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 -x,-y,-z,+1 
3 y,x,-z,-1 
4 -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
Mn1_1 Mn 0.00000 0.00000 0.00000 1.
Mn1_2 Mn 0.00000 0.00000 0.50000 1.
Te1 Te 0.33333 0.66667 0.25000 1.
Li1 Li 0.33333 0.66667 0.75000 0.003

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
_atom_site_moment.spherical_azimuthal
_atom_site_moment.spherical_polar
Mn1_1 0.39 -0.39 4.85 mx,-mx,mz 4.9 ? ?
Mn1_2 -0.39 0.39 -4.85 mx,-mx,mz 4.9 ? ?

