Ca8AlCu2
Alexandria ALEXAlex-ID: agm006018007 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C8_133_spg12
Ca8Al3 Ca2Cu Ca
2023-09-24 15:47:23
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006018007).
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 agm006018007
data_agm006018007
_cell_length_a 5.69817
_cell_length_b 8.25254
_cell_length_c 8.25254
_cell_angle_alpha 111.64895
_cell_angle_beta 98.26060
_cell_angle_gamma 98.26061
_cell_volume 348.69905
_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 0.58444 0.32642 0.06849 1.00000
Ca2 Ca 0.58444 0.06849 0.32642 1.00000
Ca3 Ca 0.18818 0.37514 0.37514 1.00000
Ca4 Ca 0.99978 0.24193 0.76346 1.00000
Ca5 Ca 0.99978 0.76346 0.24193 1.00000
Ca6 Ca 0.81152 0.63099 0.63099 1.00000
Ca7 Ca 0.41480 0.93754 0.67956 1.00000
Ca8 Ca 0.41480 0.67956 0.93754 1.00000
Al1 Al 0.00096 0.00300 0.00300 1.00000
Cu1 Cu 0.50047 0.68708 0.32034 1.00000
Cu2 Cu 0.50047 0.32034 0.68708 1.00000
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