Ca5As12Pd19
Alexandria ALEXAlex-ID: agm008601409 · Space group: P-62m (#189)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A5B12C19_1_spg189
Ca5As12Pd19
2024-12-20 14:38:38
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008601409).
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 agm008601409
data_agm008601409
_cell_length_a 13.46504
_cell_length_b 13.46504
_cell_length_c 4.13632
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 649.47150
_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 0.81083 0.81083 0.00000 1.00000
Ca2 Ca 0.18917 0.00000 0.00000 1.00000
Ca3 Ca 0.00000 0.18917 0.00000 1.00000
Ca4 Ca 0.66667 0.33333 0.50000 1.00000
Ca5 Ca 0.33333 0.66667 0.50000 1.00000
As1 As 0.17747 0.17747 0.50000 1.00000
As2 As 0.82253 0.00000 0.50000 1.00000
As3 As 0.00000 0.82253 0.50000 1.00000
As4 As 0.83074 0.51635 0.00000 1.00000
As5 As 0.48365 0.31439 0.00000 1.00000
As6 As 0.68561 0.16926 0.00000 1.00000
As7 As 0.31439 0.48365 0.00000 1.00000
As8 As 0.16926 0.68561 0.00000 1.00000
As9 As 0.51635 0.83074 0.00000 1.00000
As10 As 0.63417 0.63417 0.50000 1.00000
As11 As 0.36583 0.00000 0.50000 1.00000
As12 As 0.00000 0.36583 0.50000 1.00000
Pd1 Pd 0.44790 0.44790 0.50000 1.00000
Pd2 Pd 0.55210 0.00000 0.50000 1.00000
Pd3 Pd 0.00000 0.55210 0.50000 1.00000
Pd4 Pd 0.28391 0.28391 0.00000 1.00000
Pd5 Pd 0.71609 0.00000 0.00000 1.00000
Pd6 Pd 0.00000 0.71609 0.00000 1.00000
Pd7 Pd 0.81778 0.62111 0.50000 1.00000
Pd8 Pd 0.37889 0.19668 0.50000 1.00000
Pd9 Pd 0.80332 0.18222 0.50000 1.00000
Pd10 Pd 0.19668 0.37889 0.50000 1.00000
Pd11 Pd 0.18222 0.80332 0.50000 1.00000
Pd12 Pd 0.62111 0.81778 0.50000 1.00000
Pd13 Pd 0.64172 0.51440 0.00000 1.00000
Pd14 Pd 0.48560 0.12732 0.00000 1.00000
Pd15 Pd 0.87268 0.35828 0.00000 1.00000
Pd16 Pd 0.12732 0.48560 0.00000 1.00000
Pd17 Pd 0.35828 0.87268 0.00000 1.00000
Pd18 Pd 0.51440 0.64172 0.00000 1.00000
Pd19 Pd 0.00000 0.00000 0.50000 1.00000
