#\#CIF_2.0
# Magnetic structure of alpha-MnTe with the Mn moments along an in-plane
# next-nearest-neighbor Mn-Mn direction.
# from a file submitted by S. Xu

data_MnTe_Cmpcpm_4
_audit_creation_date                         2026-08-11
_audit_creation_method                       'JANA2020 CORELLI refinement; standardized for the Bilbao Crystallographic Server'

_chemical_name_systematic                    'manganese telluride'
_chemical_name_common                        'alpha-MnTe'
_chemical_formula_sum                        'Mn1 Te1'

_citation_journal_abbrev                     'Phys. Rev. X'
_citation_journal_volume                     16
_citation_page_first                         .
_citation_page_last                          .
_citation_article_id                         031033
_citation_year                               2026
_citation_DOI                                10.1103/589s-s1yy
_citation_title                              'Strain-Tunable Anomalous Hall Effect in Hexagonal MnTe'

loop_
_citation_author_name
"Z. Liu"
"S. Xu"
"J. M. DeStefano"
"E. Rosenberg"
"T. Zhang"
"J. Li"
"M. B. Stone"
"F. Ye"
"W. Tian"
"S. Edwards"
"R. Cong"
"S. Pan"
"C.-W. Chu"
"L. Deng"
"E. Morosan"
"R. M. Fernandes"
"J.-H. Chu"
"P. Dai"

_atomic_positions_source_database_code_ICSD  36952
_atomic_positions_source_other               .

_temperature_position_structure              293
_temperature_atom_positions                  .
_temperature_non-magn_atom_positions         .
_temperature_cell_parameters                 .

_transition_temperature                     307
_experiment_temperature                     240

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM5+ 2 2 special primary 1 .

_exptl_crystal_magnetic_properties_details
;
NSD (neutron single-crystal diffraction) on CORELLI. The atomic positions and unit-cell parameters used in this file are inherited from ICSD #36952, whose positional structure was determined at 293 K.

Single-k compensated collinear magnetic structure. Mn moments are parallel within each basal-plane layer and antiparallel between adjacent layers along c. The altermagnetic transition temperature is approximately 307 K; the 240 K magnetic intensities were obtained using the 320 K data as the paramagnetic background. Measurements of the freestanding sample and of samples under uniaxial compressive strain along the NN and NNN Mn-Mn bond directions establish that the ordered moments lie along an NNN bond. The three symmetry-equivalent in-plane NNN moment directions reported in the paper are [1 -1 0], [1 2 0], and [-2 -1 0]. This file represents the [1 2 0] orientation domain in the parent hexagonal basis. Its magnetic space group is Cm'c'm (BNS 63.462), with magnetic point group m'm'm.

This symmetry permits an independent c-axis ferromagnetic component mz. The paper discusses a vanishingly small c-axis ferromagnetic moment, but this component is not resolved by the present neutron refinement and the deposited 240 K diffraction model imposed mz = 0. The absolute moment obtained from the JANA2020 refinement is 3.541(12) Bohr magnetons per Mn; this numerical value is from the refinement rather than a moment magnitude quoted in the paper.

See entry #0.800 for a previous reported model, where the direction of the spin on the xy plane was undetermined an arbitrary choice corresponding to a different MSG was done.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
2-dimensional irrep along the special order-parameter direction associated
with moments parallel to an in-plane NNN Mn-Mn bond
;

_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,a+2b,c;0,0,0'

_space_group_magn.number_BNS                  63.462
_space_group_magn.name_BNS                    "C m' c' m"
_space_group_magn.point_group_name            "m'm'm"
_space_group_magn.point_group_number          '8.4.27'

_cell_length_a                                4.1502(3)
_cell_length_b                                4.1502(3)
_cell_length_c                                6.7193(4)
_cell_angle_alpha                             90
_cell_angle_beta                              90
_cell_angle_gamma                             120

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1
2 -x,-y,z+1/2,+1
3 -x,-y,-z,+1
4 x,y,-z+1/2,+1
5 x-y,-y,-z,-1
6 -x+y,y,-z+1/2,-1
7 -x+y,y,z,-1
8 x-y,-y,z+1/2,-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 Mn 0.000000 0.000000 0.000000 1
Te1 Te 0.333333 0.666667 0.250000 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
_atom_site_moment.magnitude
_atom_site_moment.spherical_azimuthal
_atom_site_moment.spherical_polar
Mn1 2.045(5) 4.089(11) 0.000 mx,2mx,mz 3.541(12) ? ?


