Ca2Al7Au12
Alexandria ALEXAlex-ID: agm005674382 · Space group: P-3 (#147)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B7C12_5_spg147
AlAu Ca2(AlAu3)3 Al2Au
2023-06-21 05:37:55.023826
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005674382).
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 agm005674382
data_agm005674382
_cell_length_a 4.26530
_cell_length_b 10.44763
_cell_length_c 10.44771
_cell_angle_alpha 120.00047
_cell_angle_beta 90.00062
_cell_angle_gamma 89.99986
_cell_volume 403.19641
_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 0.24288 0.33333 0.66667 1.00000
Ca2 Ca 0.75712 0.66667 0.33333 1.00000
Al1 Al 0.50000 0.00000 0.00000 1.00000
Al2 Al 0.26532 0.89608 0.29249 1.00000
Al3 Al 0.26533 0.39642 0.10392 1.00000
Al4 Al 0.26533 0.70751 0.60358 1.00000
Al5 Al 0.73468 0.10392 0.70751 1.00000
Al6 Al 0.73467 0.60358 0.89608 1.00000
Al7 Al 0.73467 0.29249 0.39642 1.00000
Au1 Au 0.24635 0.62354 0.07589 1.00000
Au2 Au 0.24634 0.45234 0.37645 1.00000
Au3 Au 0.24635 0.92411 0.54765 1.00000
Au4 Au 0.75365 0.37646 0.92411 1.00000
Au5 Au 0.75366 0.54766 0.62355 1.00000
Au6 Au 0.75365 0.07589 0.45235 1.00000
Au7 Au 0.23045 0.12843 0.26310 1.00000
Au8 Au 0.23046 0.13467 0.87157 1.00000
Au9 Au 0.23045 0.73690 0.86533 1.00000
Au10 Au 0.76955 0.87157 0.73690 1.00000
Au11 Au 0.76954 0.86533 0.12843 1.00000
Au12 Au 0.76955 0.26310 0.13467 1.00000
