CaLaPdAu2
Alexandria ALEXAlex-ID: agm021010074 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_6_spg12
CaAu LaPdAu
2024-11-06 23:29:59.226283
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021010074).
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 agm021010074
data_agm021010074
_cell_length_a 5.79133
_cell_length_b 5.79133
_cell_length_c 11.53860
_cell_angle_alpha 69.95459
_cell_angle_beta 69.95459
_cell_angle_gamma 42.79727
_cell_volume 244.46407
_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 0.31327 0.31327 0.61056 1.00000
Ca2 Ca 0.68673 0.68673 0.38944 1.00000
La1 La 0.48888 0.48888 0.83805 1.00000
La2 La 0.51112 0.51112 0.16195 1.00000
Pd1 Pd 0.79667 0.79667 0.81161 1.00000
Pd2 Pd 0.20333 0.20333 0.18839 1.00000
Au1 Au 0.85289 0.85289 0.05381 1.00000
Au2 Au 0.14711 0.14711 0.94619 1.00000
Au3 Au 0.96437 0.96437 0.39211 1.00000
Au4 Au 0.03563 0.03563 0.60789 1.00000
Get direct link