#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:16:57
# Database entry: 1.156 LaMn3Cr4O12
# Cif-like file for the case 1.156


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                    'La Mn3 Cr4 O1 2'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW LETTERS"
_citation_journal_volume        115
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            087601
_citation_year                  2015
_citation_DOI                   10.1103/PhysRevLett.115.087601

loop_
_citation_author_name
"X. Wang"
"Y. Chai"
"L. Zhou"
"H. Cao"
"C.-d. Cruz"
"J. Yang"
"J. Dai"
"Y. Yin"
"Z. Yuan"
"S. Zhang"
"R. Yu"
"M. Azuma"
"Y. Shimakawa"
"H. Zhang"
"S. Dong"
"Y. Sun"
"C. Jin"
"Y. Long"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     50
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mH4+ 3 3 special primary 3 .
mH4- 3 3 special primary 4 .

_exptl_crystal_magnetic_properties_details
;
NPD
Moments moduli Cr: 2.89(6), Mn: 3.40(8)
;

_active_magnetic_irreps_details
;
1k magnetic structure
mH4+ irrep mode for Mn
mH4- irrep mode for Cr
Separate phase transitions for the ordering of Cr and Mn. Cr moments order at 150K.
MSG (also the irreps) allows non-collinearity with off-axis moment components.
Polar symmetry along the (1,1,1) direction. Type II multiferroic.
Magnetic point group is 31' (the reference incorrectly assigns the magnetic point group 3)
;

_parent_space_group.name_H-M_alt  'I  m  -3'
_parent_space_group.IT_number                       204
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1 1 1]

_parent_space_group.child_transform_Pp_abc  'a,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a-b,b-c,a+b+c;0,0,0'


_space_group_magn.number_BNS  146.12
_space_group_magn.name_BNS  "R_I  3"
_space_group_magn.point_group_name  "31'"
_space_group_magn.point_group_number  "16.2.61"
_cell_length_a                 7.39805(9)
_cell_length_b                 7.39805(9)
_cell_length_c                 7.39805(9)
_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 z,x,y,+1
3 y,z,x,+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
La1 La 0.00000 0.00000 0.00000 1
Mn1 Mn 0.00000 0.50000 0.50000 1
Cr1_1 Cr 0.25000 0.25000 0.25000 1
Cr1_2 Cr 0.75000 0.75000 0.25000 1
O1_1 O 0.00000 0.3104(4) 0.1771(4) 1
O1_2 O 0.00000 0.6896 0.1771 1
O1_3 O 0.00000 0.3104 0.8229 1
O1_4 O 0.00000 0.6896 0.8229 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 1.96 1.96 1.96 mx,my,mz
Cr1_1 1.67 1.67 1.67 mx,mx,mx
Cr1_2 1.67 1.67 1.67 mx,my,mz

