CaAl
Alexandria ALEXAlex-ID: agm017473403 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB_10530_spg2
Ca8Al3 CaAl2
2025-04-13 12:47:21
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017473403).
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 agm017473403
data_agm017473403
_cell_length_a 6.48010
_cell_length_b 6.48010
_cell_length_c 16.57837
_cell_angle_alpha 81.46313
_cell_angle_beta 98.53687
_cell_angle_gamma 115.37874
_cell_volume 619.19362
_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 0.87073 0.12927 0.92033 1.00000
Ca2 Ca 0.37211 0.62789 0.58588 1.00000
Ca3 Ca 0.84521 0.15479 0.60040 1.00000
Ca4 Ca 0.33446 0.66554 0.93199 1.00000
Ca5 Ca 0.87707 0.12293 0.25498 1.00000
Ca6 Ca 0.34994 0.65006 0.26783 1.00000
Ca7 Ca 0.65006 0.34994 0.73217 1.00000
Ca8 Ca 0.12293 0.87707 0.74502 1.00000
Ca9 Ca 0.66554 0.33446 0.06801 1.00000
Ca10 Ca 0.15479 0.84521 0.39960 1.00000
Ca11 Ca 0.62789 0.37211 0.41412 1.00000
Ca12 Ca 0.12927 0.87073 0.07967 1.00000
Al1 Al 0.10682 0.30097 0.43510 1.00000
Al2 Al 0.61378 0.79612 0.10331 1.00000
Al3 Al 0.38622 0.20388 0.89669 1.00000
Al4 Al 0.89318 0.69903 0.56490 1.00000
Al5 Al 0.19282 0.39778 0.76768 1.00000
Al6 Al 0.60222 0.80718 0.76768 1.00000
Al7 Al 0.20388 0.38622 0.10331 1.00000
Al8 Al 0.69903 0.89318 0.43510 1.00000
Al9 Al 0.30097 0.10682 0.56490 1.00000
Al10 Al 0.79612 0.61378 0.89669 1.00000
Al11 Al 0.39778 0.19282 0.23232 1.00000
Al12 Al 0.80718 0.60222 0.23232 1.00000
