#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:18:52
# Database entry: 1.179 NdCoAsO
# Cif-like file for the case 1.179


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                    'Nd Co As O'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Phys. Rev. B"
_citation_journal_volume        81
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            104405
_citation_year                  2010
_citation_DOI                   10.1103/PhysRevB.81.104405

loop_
_citation_author_name
"M.A. McGuire"
"D.J. Gout"
"V.O. Garlea"
"A.S. Sefat"
"B.C. Sales"
"D. Mandrus"




_atomic_positions_source_database_code_ICSD   180774
_atomic_positions_source_other               .

_transition_temperature     14
_experiment_temperature     0.3

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mZ5- 2 2 special primary 2 .

_exptl_crystal_magnetic_properties_details
;
A ferromagnetic state emerges near 69 K with a small saturation moment of about 0.2 mB on Co atoms.
At 14 K the material enters an antiferromagnetic state with propagation vector ( 0, 0, 1/2) and small ordered moments on
Co and Nd (~ 0.3 mB). Near 3.5 K a third transition is observed, and corresponds to the antiferromagnetic ordering of
larger moments on Nd (~ 1.39 mB), with the same propagation vector.
In the article the wrong magnetic space group Pcc'n is given for the proposed model (instead of P_anma).
Due to powder averaging, the direction of the magnetic momtnent in the ab plane cannot be uniquely determined. A similar model, where the momnts are paralell to the [110] direction can be defined by using the magnetic space group C_cmca.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
;

_parent_space_group.name_H-M_alt  'P  4/n  m  m'
_parent_space_group.IT_number                       129
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 1/2]

_parent_space_group.child_transform_Pp_abc  'a,b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '-c,-a,b;1/2,0,1/4'


_space_group_magn.number_BNS  62.450
_space_group_magn.name_BNS  "P_a  n  m  a"
_space_group_magn.point_group_name  "mmm1'"
_space_group_magn.point_group_number  "8.2.25"
_cell_length_a                 3.98237
_cell_length_b                 3.98237
_cell_length_c                 16.6246
_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 -x+1/2,-y+1/2,z+1/2,+1
3 x+1/2,-y,-z+1/2,+1
4 -x,y+1/2,-z,+1
5 -x,-y,-z+1/2,+1
6 x+1/2,y+1/2,-z,+1
7 -x+1/2,y,z,+1
8 x,-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,y,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
Nd Nd 0.25000 0.25000 0.07110 1
Co Co 0.75000 0.25000 0.25000 1
As As 0.25000 0.25000 0.32505 1
O O 0.75000 0.25000 0.00000 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
Nd 1.39(5) 0.0 0.0 mx,0,0
Co -0.32(5) 0.0 0.0 mx,0,0

