Ca6Ga5Au
Alexandria ALEXAlex-ID: agm006138017 · Space group: Cmmm (#65)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_47_spg65
CaGa Ca3Ga5 Ca3Au2
2023-08-20 01:56:41.847255
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006138017).
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 agm006138017
data_agm006138017
_cell_length_a 5.16282
_cell_length_b 7.36499
_cell_length_c 8.21644
_cell_angle_alpha 90.00025
_cell_angle_beta 71.68885
_cell_angle_gamma 90.00082
_cell_volume 296.60362
_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 0.83650 0.74904 0.32698 1.00000
Ca2 Ca 0.83651 0.25096 0.32698 1.00000
Ca3 Ca 0.50001 0.24668 0.00000 1.00000
Ca4 Ca 0.49999 0.75332 1.00000 1.00000
Ca5 Ca 0.16349 0.74904 0.67302 1.00000
Ca6 Ca 0.16350 0.25096 0.67302 1.00000
Au1 Au 0.00000 0.00000 0.00000 1.00000
Ga1 Ga 0.66879 0.50000 0.66243 1.00000
Ga2 Ga 0.32488 1.00000 0.35024 1.00000
Ga3 Ga 0.00000 0.50000 0.00000 1.00000
Ga4 Ga 0.67512 0.00000 0.64976 1.00000
Ga5 Ga 0.33121 0.50000 0.33757 1.00000
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