Ca2Al7Ag12
Alexandria ALEXAlex-ID: agm005673539 · Space group: P-3 (#147)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B7C12_5_spg147
Ca(AlAg2)4 Ca2(AlAg3)3 CaAl3Ag2
2023-06-21 05:30:55.170478
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005673539).
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 agm005673539
data_agm005673539
_cell_length_a 4.14860
_cell_length_b 10.65137
_cell_length_c 10.65138
_cell_angle_alpha 119.99999
_cell_angle_beta 89.99999
_cell_angle_gamma 90.00000
_cell_volume 407.60885
_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 0.24583 0.33333 0.66667 1.00000
Ca2 Ca 0.75417 0.66667 0.33333 1.00000
Al1 Al 0.50000 0.00000 0.00000 1.00000
Al2 Al 0.25556 0.88347 0.29380 1.00000
Al3 Al 0.25556 0.41033 0.11653 1.00000
Al4 Al 0.25556 0.70620 0.58967 1.00000
Al5 Al 0.74444 0.11653 0.70620 1.00000
Al6 Al 0.74444 0.58967 0.88347 1.00000
Al7 Al 0.74444 0.29380 0.41033 1.00000
Ag1 Ag 0.24884 0.62270 0.05996 1.00000
Ag2 Ag 0.24884 0.43726 0.37730 1.00000
Ag3 Ag 0.24884 0.94004 0.56274 1.00000
Ag4 Ag 0.75116 0.37730 0.94004 1.00000
Ag5 Ag 0.75116 0.56274 0.62270 1.00000
Ag6 Ag 0.75116 0.05996 0.43726 1.00000
Ag7 Ag 0.23855 0.12038 0.26152 1.00000
Ag8 Ag 0.23855 0.14114 0.87962 1.00000
Ag9 Ag 0.23855 0.73848 0.85886 1.00000
Ag10 Ag 0.76145 0.87962 0.73848 1.00000
Ag11 Ag 0.76145 0.85886 0.12038 1.00000
Ag12 Ag 0.76145 0.26152 0.14114 1.00000
