CaAs2PdRu
Alexandria ALEXAlex-ID: agm005020175 · Space group: I-4m2 (#119)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_1563_spg119
Ca7As12Pd17 Ca5(AsPd)6 Ca(AsRu)2 As2Ru
2022-07-03 23:22:50.667693
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005020175).
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 agm005020175
data_agm005020175
_cell_length_a 4.20066
_cell_length_b 4.20066
_cell_length_c 6.13129
_cell_angle_alpha 110.03286
_cell_angle_beta 110.03286
_cell_angle_gamma 90.00000
_cell_volume 94.64637
_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 0.00000 0.00000 0.00000 1.00000
As1 As 0.62429 0.62429 0.24858 1.00000
As2 As 0.37571 0.37571 0.75142 1.00000
Pd1 Pd 0.75000 0.25000 0.50000 1.00000
Ru1 Ru 0.25000 0.75000 0.50000 1.00000
