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magnetic.disordered.example.CuMnO2.mcif
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magnetic.disordered.example.CuMnO2.mcif
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# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 08/22/2016 22:48:02
# Database entry: 1.178 Cu1.07Mn0.93O2
# Cif-like file for the case 1.178
data_5yOhtAoR
_audit_creation_date 2016-08-22
_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 'Cu1 .07Mn0 .93O2'
_chemical_formula_weight ?
_chemical_melting_point ?
_chemical_compound_source ?
_chemical_absolute_configuration .
_citation_journal_abbrev "PHYSICAL REVIEW B"
_citation_journal_volume 83
_citation_page_first ?
_citation_page_last ?
_citation_article_id 172407
_citation_year 2011
_citation_DOI 10.1103/PhysRevB.83.172407
loop_
_citation_author_name
"Garlea, V.O."
_atomic_positions_source_database_code_ICSD .
_atomic_positions_source_other .
_transition_temperature 52
_experiment_temperature ?
loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mV1- 2 1 . primary 3 .
_exptl_crystal_magnetic_properties_details
;
NPD
Compound with a 7% substitution of Mn by Cu, with formula Cu_1.07Mn_0.93O_2
The pure compound MnCuO2 has a different magnetic phase with k=(-1/2,1/2,1/2) (see entry #1.57)
No triclinic strain is observed, in contrast with the pure compound.
;
_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
maximal k-symmetry (1 possible)
twin related equivalent structure with k=(1/2,1/2,0), related by the lost twofold rotation.
;
_parent_space_group.name_H-M 'C 2/m'
_parent_space_group.IT_number 12
_parent_space_group.transform_to_standard_Pp_abc 'a,b,c;0,0,0'
loop_
_magnetic_propagation_vector_seq_id
_magnetic_propagation_vector_kxkykz
k1 -1/2,1/2,0
_magnetic_space_group.standard_setting 'no'
_magnetic_space_group.transform_from_parent_Pp_abc '2a,2b,c;0,0,0'
_magnetic_space_group.transform_to_standard_Pp_abc 'c,1/4a+1/4b,-1/2a+1/2b;0,0,0'
loop_
_magnetic_atom_site_moment_symmetry_constraints_label
_atom_site_magnetic_moment_symmetry_constraints_mxmymz
Mn1 mx,my,mz
_space_group.magn_number_BNS 2.7
_space_group.magn_name_BNS "P_S -1"
_space_group.magn_point_group "-11'"
_space_group.magn_point_group_number "2.2.4"
_cell_length_a 11.0867
_cell_length_b 5.7640
_cell_length_c 5.8955
_cell_angle_alpha 90.00
_cell_angle_beta 104.2968
_cell_angle_gamma 90.00
loop_
_space_group_symop.magn_id
_space_group_symop.magn_operation_xyz
_space_group_symop.magn_operation_mxmymz
1 x,y,z,+1 mx,my,mz
2 -x,-y,-z,+1 mx,my,mz
loop_
_space_group_symop.magn_centering_id
_space_group_symop.magn_centering_xyz
_space_group_symop.magn_centering_mxmymz
1 x,y,z,+1 mx,my,mz
2 x+1/4,y+1/4,z,+1 mx,my,mz
3 x+1/2,y+1/2,z,+1 mx,my,mz
4 x+3/4,y+3/4,z,+1 mx,my,mz
5 x+3/4,y+1/4,z,-1 -mx,-my,-mz
6 x,y+1/2,z,-1 -mx,-my,-mz
7 x+1/4,y+3/4,z,-1 -mx,-my,-mz
8 x+1/2,y,z,-1 -mx,-my,-mz
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1 Cu 0.00000 0.25000 0.50000 1.00
Mn1 Mn 0.00000 0.00000 0.00000 0.932(5)
Cu2 Cu 0.00000 0.00000 0.00000 0.068
O1 O 0.20349 0.00000 0.1763 1.
loop_
_atom_site_moment_label
_atom_site_moment_crystalaxis_x
_atom_site_moment_crystalaxis_y
_atom_site_moment_crystalaxis_z
Mn1 1.8(2) 0.0 1.4(3)