H2AuI6
Alexandria ALEXAlex-ID: agm005685509 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_2610_spg15
AuI3 I H6I
2023-07-07 13:01:51.005190
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005685509).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm005685509
data_agm005685509
_cell_length_a 6.12343
_cell_length_b 14.47884
_cell_length_c 14.47884
_cell_angle_alpha 138.78820
_cell_angle_beta 90.95610
_cell_angle_gamma 90.95613
_cell_volume 844.80522
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H1 H 0.28382 0.31377 0.29097 1.00000
H2 H 0.21618 0.70903 0.68623 1.00000
H3 H 0.71618 0.68623 0.70903 1.00000
H4 H 0.78382 0.29097 0.31377 1.00000
Au1 Au 0.25000 0.80129 0.19871 1.00000
Au2 Au 0.75000 0.19871 0.80129 1.00000
I1 I 0.58729 0.23492 0.34272 1.00000
I2 I 0.91271 0.65728 0.76508 1.00000
I3 I 0.41271 0.76508 0.65728 1.00000
I4 I 0.08729 0.34272 0.23492 1.00000
I5 I 0.87992 0.14582 0.58898 1.00000
I6 I 0.62008 0.41102 0.85418 1.00000
I7 I 0.12008 0.85418 0.41102 1.00000
I8 I 0.37992 0.58898 0.14582 1.00000
I9 I 0.55932 0.27672 0.01407 1.00000
I10 I 0.94068 0.98593 0.72328 1.00000
I11 I 0.44068 0.72328 0.98593 1.00000
I12 I 0.05932 0.01407 0.27672 1.00000
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