Ca6Au8I
Alexandria ALEXAlex-ID: agm072859243 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C8_184_spg2
Ca3Au5 CaAu CaI2
2024-10-05 12:55:21.582003
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072859243).
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 agm072859243
data_agm072859243
_cell_length_a 5.67137
_cell_length_b 7.47293
_cell_length_c 9.28429
_cell_angle_alpha 89.12561
_cell_angle_beta 98.01841
_cell_angle_gamma 97.85576
_cell_volume 385.97793
_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
Ca1 Ca 0.81882 0.78921 0.41716 1.00000
Ca2 Ca 0.61022 0.29199 0.31475 1.00000
Ca3 Ca 0.10420 0.77877 0.07920 1.00000
Ca4 Ca 0.18118 0.21079 0.58284 1.00000
Ca5 Ca 0.38978 0.70801 0.68525 1.00000
Ca6 Ca 0.89580 0.22123 0.92080 1.00000
Au1 Au 0.63726 0.95467 0.12930 1.00000
Au2 Au 0.36274 0.04533 0.87070 1.00000
Au3 Au 0.06776 0.16832 0.24935 1.00000
Au4 Au 0.81181 0.47404 0.63138 1.00000
Au5 Au 0.66150 0.09577 0.61487 1.00000
Au6 Au 0.93224 0.83168 0.75065 1.00000
Au7 Au 0.18819 0.52596 0.36862 1.00000
Au8 Au 0.33850 0.90423 0.38513 1.00000
I1 I 0.50000 0.50000 0.00000 1.00000
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