forked from materialsproject/pymatgen
/
PF_sd_1928405.cif
165 lines (153 loc) · 5.23 KB
/
PF_sd_1928405.cif
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
##CIF_1.1
data_sm_global
#Used dictionaries
loop_
_audit_conform_dict_name
_audit_conform_dict_version
_audit_conform_dict_location
cif_core.dic 2.4.2 .
cif_pd.dic 1.0.1 .
cif_sm.dic 0.1 'redaktion.landolt-boernstein(at)springer.com'
#About this content and reference
_sm_credits_copyright
;PAULING FILE Multinaries Edition - 2012. SpringerMaterials Release 2014.
http://www.paulingfile.com
Unique LPF ID Number SD1928405
Project Coordinator: Shuichi Iwata
Section-Editors: Karin Cenzual (Crystal Structures), Hiroaki Okamoto (Phase
Diagrams), Fritz Hulliger (Physical Properties)
(c) Springer & Material Phases Data System (MPDS), Switzerland & National
Institute for Materials Science (NIMS), Japan 2014.
(Data generated pre-2002: (c) Springer & MPDS & NIMS;
post-2001: (c) Springer & MPDS)
All Rights Reserved. Version 2014.06.
;
_audit_creation_method
;This data have been compiled from the crystallographic datasheet for
"ErMn6−xFexSn6, x= 2 (ErMn3Fe3Sn6, <i>T</i> = 300 K) Crystal Structure"
taken from SpringerMaterials (sm_isp_sd_1928405).
;
_publ_section_references
;Bourgeois J., Venturini G., Malaman B.: <i>A neutron diffraction study of the hexagonal pseudo-ternary compounds ErMn<sub>6−x</sub>Fe<sub>x</sub>Sn<sub>6</sub> (x= 0.2, 0.4, 0.6, 0.8, 1.0, 2.0, 3.0, 4.0)</i>. Journal of Alloys and Compounds <b>480</b> (2009) 171-183.
;
#Phase classification
_sm_phase_labels 'ErMn3Fe3Sn6'
_chemical_name_mineral ''
_sm_chemical_compound_class 'intermetallic'
_sm_phase_prototype 'MgFe6 Ge6 '
_sm_pearson_symbol 'hP13'
_symmetry_Int_Tables_number 191
_sm_sample_details
;sample prepared from Er, Mn, Fe, Sn,
amounts of Sn and TSn<sub>2</sub> phases,
powder (determination of cell and structural parameters)
;
_sm_measurement_details
;automatic diffractometer (determination of cell parameters),
automatic diffractometer; France, Grenoble, Institute Laue-Langevin ILL, D1B (determination of structural parameters),
neutrons; λ = 0.2520 nm (determination of cell and structural parameters),
<i>T</i> = 300 K (determination of cell and structural parameters)
;
_sm_interpretation_details
;complete structure determined; composition dependence studied; magnetic structure determined; temperature dependence studied,
Rietveld refinement, multiphase,
<i>wR</i><sub>P</sub> = 0.103; <i>R</i><sub>B</sub> = 0.0502
;
data_sm_isp_SD1928405-standardized_unitcell
#Cell Parameters
_cell_length_a 5.469
_cell_length_b 5.469
_cell_length_c 8.968
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_sm_length_ratio_ab 1.000
_sm_length_ratio_bc 0.610
_sm_length_ratio_ca 1.640
_cell_volume 232.3
_symmetry_space_group_name_H-M 'P6/mmm'
_symmetry_Int_Tables_number 191
_cell_formula_units_Z 1
_sm_cell_transformation
;No transformation from published to standardized cell parameters necessary.
;
#Atom Coordinates
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_Wyckoff_symbol
_sm_site_symmetry
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_sm_coordination_number
_sm_atomic_environment_type
T '0.648(4)Mn + 0.352(4)Fe' .6i .2mm 0.5 0 0.246 1 12 'icosahedron, Sn<sub>6</sub>Mn<sub>4</sub>Er<sub>2</sub>'
Sn3 'Sn' .2e .6mm 0 0 0.338 1 14 '14-vertex Frank-Kasper, Mn<sub>6</sub>Sn<sub>7</sub>Er'
Sn2 'Sn' .2d .-6m2 0.333333333333333 0.666666666666667 0.5 1 15 '15-vertex Frank-Kasper, Mn<sub>6</sub>Sn<sub>9</sub>'
Sn1 'Sn' .2c .-6m2 0.333333333333333 0.666666666666667 0 1 12 'icosahedron, Mn<sub>6</sub>Er<sub>3</sub>Sn<sub>3</sub>'
Er 'Er' .1a .6/mmm 0 0 0 1 20 'pseudo Frank-Kasper (20), Sn<sub>8</sub>Mn<sub>12</sub>'
_sm_atom_site_transformation
;No transformation from published to standardized cell parameters necessary.
;
data_sm_isp_SD1928405-published_cell
#Cell Parameters
_cell_length_a 5.469(1)
_cell_length_b 5.469(1)
_cell_length_c 8.968(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_sm_length_ratio_ab 1.000
_sm_length_ratio_bc 0.610
_sm_length_ratio_ca 1.640
_cell_volume 232.3
_symmetry_space_group_name_H-M 'P6/mmm'
_symmetry_Int_Tables_number 191
_cell_formula_units_Z 1
#Atom Coordinates
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_Wyckoff_symbol
_sm_site_symmetry
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_sm_coordination_number
_sm_atomic_environment_type
Er 'Er' .1a .6/mmm 0 0 0 1 ? '?'
T '0.648(4)Mn + 0.352(4)Fe' .6i .2mm 0.5 0 0.246 1 ? '?'
Sn1 'Sn' .2c .-6m2 0.333333333333333 0.666666666666667 0 1 ? '?'
Sn2 'Sn' .2d .-6m2 0.333333333333333 0.666666666666667 0.5 1 ? '?'
Sn3 'Sn' .2e .6mm 0 0 0.338(1) 1 ? '?'
data_sm_isp_SD1928405-niggli_reduced_cell
#Cell Parameters
_cell_length_a 5.469
_cell_length_b 5.469
_cell_length_c 8.968
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_sm_length_ratio_ab 1.000
_sm_length_ratio_bc 0.610
_sm_length_ratio_ca 1.640
_cell_volume 232.3
_symmetry_space_group_name_H-M ''
_symmetry_Int_Tables_number ?
_cell_formula_units_Z 1
#Atom Coordinates
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_Wyckoff_symbol
_sm_site_symmetry
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_sm_coordination_number
_sm_atomic_environment_type
? ? ? ? ? ? ? ? ? ?