Ag2PdAuI6
Alexandria ALEXAlex-ID: agm004960985 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_333_spg12
AuI3 PdI2 AgI AuI
2022-08-01 11:47:41.978970
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004960985).
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
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# CIF generated by HEAS from Alexandria entry agm004960985
data_agm004960985
_cell_length_a 7.51402
_cell_length_b 7.22856
_cell_length_c 7.78968
_cell_angle_alpha 75.70585
_cell_angle_beta 96.10222
_cell_angle_gamma 64.31543
_cell_volume 358.29866
_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
Ag1 Ag 0.62772 0.68704 0.07520 1.00000
Ag2 Ag 0.00437 0.94568 0.02805 1.00000
Pd1 Pd 0.31623 0.31613 0.05141 1.00000
Au1 Au 0.81618 0.81617 0.55147 1.00000
I1 I 0.65431 0.24321 0.26298 1.00000
I2 I 0.32651 0.96082 0.26120 1.00000
I3 I 0.99134 0.60266 0.32379 1.00000
I4 I 0.30568 0.67158 0.84181 1.00000
I5 I 0.64112 0.02943 0.77927 1.00000
I6 I 0.97815 0.38888 0.84002 1.00000
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