Ca3Pd4Au
Alexandria ALEXAlex-ID: agm006044982 · Space group: Pmmn (#59)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4_1192_spg59
CaPd2 CaAu
2023-09-15 07:24:22.149659
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006044982).
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 agm006044982
data_agm006044982
_cell_length_a 4.42725
_cell_length_b 8.88888
_cell_length_c 17.39297
_cell_angle_alpha 90.00019
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 684.47090
_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 0.74946 0.75000 0.05079 1.00000
Ca2 Ca 0.24943 0.96999 0.16351 1.00000
Ca3 Ca 0.24942 0.53001 0.16351 1.00000
Ca4 Ca 0.74942 0.46999 0.33649 1.00000
Ca5 Ca 0.74943 0.03001 0.33649 1.00000
Ca6 Ca 0.24946 0.25000 0.44921 1.00000
Ca7 Ca 0.75054 0.75000 0.55079 1.00000
Ca8 Ca 0.25057 0.96999 0.66351 1.00000
Ca9 Ca 0.25058 0.53001 0.66351 1.00000
Ca10 Ca 0.75058 0.46999 0.83649 1.00000
Ca11 Ca 0.75057 0.03001 0.83649 1.00000
Ca12 Ca 0.25054 0.25000 0.94921 1.00000
Au1 Au 0.74971 0.25000 0.18984 1.00000
Au2 Au 0.24971 0.75000 0.31016 1.00000
Au3 Au 0.75029 0.25000 0.68984 1.00000
Au4 Au 0.25029 0.75000 0.81016 1.00000
Pd1 Pd 0.24990 0.25000 0.10111 1.00000
Pd2 Pd 0.75011 0.41306 0.03621 1.00000
Pd3 Pd 0.75012 0.08694 0.03620 1.00000
Pd4 Pd 0.24967 0.25000 0.28110 1.00000
Pd5 Pd 0.74967 0.75000 0.21890 1.00000
Pd6 Pd 0.25011 0.91306 0.46380 1.00000
Pd7 Pd 0.25011 0.58694 0.46379 1.00000
Pd8 Pd 0.74990 0.75000 0.39889 1.00000
Pd9 Pd 0.25010 0.25000 0.60111 1.00000
Pd10 Pd 0.74989 0.41306 0.53621 1.00000
Pd11 Pd 0.74989 0.08694 0.53620 1.00000
Pd12 Pd 0.25033 0.25000 0.78110 1.00000
Pd13 Pd 0.75033 0.75000 0.71890 1.00000
Pd14 Pd 0.24988 0.91306 0.96380 1.00000
Pd15 Pd 0.24989 0.58694 0.96379 1.00000
Pd16 Pd 0.75010 0.75000 0.89889 1.00000
