Ca2Al3Au
Alexandria ALEXAlex-ID: agm020122567 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_1923_spg8
CaAlAu CaAl2
2025-04-15 03:55:08
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020122567).
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 agm020122567
data_agm020122567
_cell_length_a 5.82319
_cell_length_b 5.82319
_cell_length_c 7.38103
_cell_angle_alpha 52.01647
_cell_angle_beta 127.98353
_cell_angle_gamma 133.98629
_cell_volume 133.91093
_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 0.94762 0.05238 0.69717 1.00000
Ca2 Ca 0.05033 0.94967 0.30099 1.00000
Al1 Al 0.34529 0.65471 0.29229 1.00000
Al2 Al 0.33076 0.66924 0.89816 1.00000
Al3 Al 0.66381 0.33619 0.09620 1.00000
Au1 Au 0.66367 0.33633 0.71519 1.00000
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