#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 16:51:44
# Database entry: 0.64 MnV2O4
# Cif-like file for the case 0.64


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


_citation_journal_abbrev        "PHYSICAL REVIEW LETTERS"
_citation_journal_volume        100
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            066404
_citation_year                  2008
_citation_DOI                   10.1103/physrevlett.100.066404

loop_
_citation_author_name
"V.O. Garlea"
"R. Jin"
"D. Mandrus"
"B. Roessli"
"Q. Huang"
"M. Miller"
"A.J. Schultz"
"S.E. Nagler"






_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               PhysRevLett.95.197202(2005)

_transition_temperature     53
_experiment_temperature     5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM1+ 1 1 . primary . .

_exptl_crystal_magnetic_properties_details
;
NPD
The Fd-3m spinel structure reduces to the I41/a symmetry simultaneously or at a temperature very close to the first magnetic phase transitions.
An intermediate magnetic phase between 56K and 53K has been reported, with moments aligned along z.
The symmetry I41/a has been taken as parent, but probably the structural and magnetic distortions happen simultaneously in a single phase transition.
Ferrimagnetic.
As atomic positional structure, the one reported in Phys Rev Lett. 95,197202(2005) at 40K with symmetry I41/amd has been taken, but transformed to a I41/a description.
modulus V moment: 1.3; canting angle with respect to z: 65 degrees (moment components given non-significant digits to be reproduce these values).
Scale of V moments are enhanced by a factor 3 in Figures and vesta files to make them clearly visible.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (5 possible)
If the cubic group Fd-3m is taken as parent, the spin configuration involves two irreps, mGM3+(mx of V1) and mGM4+ (mz of Mn1 and my,mz of V1).
The very specific [-1,1,0] directions of V spins in the basal plane requires a very specific combination of these two irreps.
;

_parent_space_group.name_H-M_alt  'I  4_1/a'
_parent_space_group.IT_number                       88
_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,c;0,0,0'


_space_group_magn.number_BNS  88.81
_space_group_magn.name_BNS  "I  4_1/a"
_space_group_magn.point_group_name  "4/m"
_space_group_magn.point_group_number  "11.1.35"
_cell_length_a                 6.02500
_cell_length_b                 6.02500
_cell_length_c                 8.45920
_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+3/4,x+1/4,z+1/4,+1
3 y+1/4,-x+1/4,z+1/4,+1
4 -x,-y+1/2,z,+1
5 -x,-y,-z,+1
6 y+1/4,-x+3/4,-z+3/4,+1
7 -y+3/4,x+3/4,-z+3/4,+1
8 x,y+1/2,-z,+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
Mn1 Mn 0.00000 0.25000 0.12500 1
V1 V 0.00000 0.00000 0.50000 1
O1 O 0.00000 0.52430 0.26550 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 0.0 0.0 4.2 0,0,mz
V1 -0.83 0.83 -0.55 mx,my,mz

