#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:15:25
# Database entry: 1.138 MgV2O4
# Cif-like file for the case 1.138


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                    'Mg V2 O4'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        82
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            140406(R)
_citation_year                  2010
_citation_DOI                   10.1103/PhysRevB.82.140406

loop_
_citation_author_name
"E.M. Wheeler"
"B. Lake"
"A.T.M.N. Islam"
"M. Reehuis"
"P. Steffens"
"T. Guidi"
"A.H. Hill"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     42
_experiment_temperature     6

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mM5 2 2 special primary 3 .

_exptl_crystal_magnetic_properties_details
;
NSD
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (6 possible)
propagation vector can also be chosen as (1,1,1) (point M in Brillouin zone).
2-dim irrep active with two different alternative possible MSGs/epikernels. The other one  is polar along c.
Essentially the same spin ordering along c as the one reported in ZnV2O4 (entry #1.24). Lower MSG here because of the I-4m2 distortion
;

_parent_space_group.name_H-M_alt  'I  -4m  2'
_parent_space_group.IT_number                       119
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 1]

_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;1/4,1/4,0'


_space_group_magn.number_BNS  20.37
_space_group_magn.name_BNS  "C_A  222_1"
_space_group_magn.point_group_name  "2221'"
_space_group_magn.point_group_number  "6.2.18"
_cell_length_a                 5.96050
_cell_length_b                 5.96050
_cell_length_c                 8.37930
_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 y,x,-z,+1
3 -y+1/2,-x+1/2,-z+1/2,+1
4 -x+1/2,-y+1/2,z+1/2,+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
Mg1 Mg 0.00000 0.00000 0.00000 1
Mg2 Mg 0.00000 0.50000 0.75000 1
V1 V 0.25000 0.00000 0.62500 1
O1 O 0.76480 0.00000 0.38720 1
O2 O 0.77430 0.00000 0.86610 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
V1 0.06 0.0 -0.47 mx,my,mz

