CaLaCd17
Alexandria ALEXAlex-ID: agm005757192 · Space group: R3m (#160)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC17_0_spg160
LaCd11 CaCd6
2023-07-11 16:06:47.704388
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005757192).
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 agm005757192
data_agm005757192
_cell_length_a 7.72220
_cell_length_b 7.72220
_cell_length_c 7.72220
_cell_angle_alpha 82.29941
_cell_angle_beta 82.29941
_cell_angle_gamma 82.29941
_cell_volume 449.05692
_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 0.66608 0.66608 0.66608 1.00000
La1 La 0.33333 0.33333 0.33333 1.00000
Cd1 Cd 0.30135 0.99839 0.70065 1.00000
Cd2 Cd 0.70065 0.30135 0.99839 1.00000
Cd3 Cd 0.99839 0.70065 0.30135 1.00000
Cd4 Cd 0.30135 0.70065 0.99839 1.00000
Cd5 Cd 0.99839 0.30135 0.70065 1.00000
Cd6 Cd 0.70065 0.99839 0.30135 1.00000
Cd7 Cd 0.36023 0.83467 0.36023 1.00000
Cd8 Cd 0.36023 0.36023 0.83467 1.00000
Cd9 Cd 0.83467 0.36023 0.36023 1.00000
Cd10 Cd 0.64247 0.15827 0.64247 1.00000
Cd11 Cd 0.64247 0.64247 0.15827 1.00000
Cd12 Cd 0.15827 0.64247 0.64247 1.00000
Cd13 Cd 0.00419 0.49658 0.00419 1.00000
Cd14 Cd 0.00419 0.00419 0.49658 1.00000
Cd15 Cd 0.49658 0.00419 0.00419 1.00000
Cd16 Cd 0.89697 0.89697 0.89697 1.00000
Cd17 Cd 0.09955 0.09955 0.09955 1.00000
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