CaPdPb2
Alexandria ALEXAlex-ID: agm005692009 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_547_spg62
CaPdPb2
2023-07-11 21:48:38.391019
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005692009).
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 agm005692009
data_agm005692009
_cell_length_a 6.00440
_cell_length_b 8.31486
_cell_length_c 16.75741
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 836.62637
_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 0.47414 0.25000 0.14266 1.00000
Ca2 Ca 0.97414 0.75000 0.35734 1.00000
Ca3 Ca 0.52586 0.75000 0.85734 1.00000
Ca4 Ca 0.02586 0.25000 0.64266 1.00000
Ca5 Ca 0.75327 0.25000 0.38971 1.00000
Ca6 Ca 0.25327 0.75000 0.11029 1.00000
Ca7 Ca 0.24673 0.75000 0.61029 1.00000
Ca8 Ca 0.74673 0.25000 0.88971 1.00000
Pd1 Pd 0.25088 0.25000 0.32770 1.00000
Pd2 Pd 0.75088 0.75000 0.17230 1.00000
Pd3 Pd 0.74912 0.75000 0.67230 1.00000
Pd4 Pd 0.24912 0.25000 0.82770 1.00000
Pd5 Pd 0.98712 0.25000 0.07321 1.00000
Pd6 Pd 0.48712 0.75000 0.42679 1.00000
Pd7 Pd 0.01288 0.75000 0.92679 1.00000
Pd8 Pd 0.51288 0.25000 0.57321 1.00000
Pb1 Pb 0.98290 0.05034 0.21560 1.00000
Pb2 Pb 0.48290 0.94966 0.28440 1.00000
Pb3 Pb 0.01710 0.55034 0.78440 1.00000
Pb4 Pb 0.51710 0.44966 0.71560 1.00000
Pb5 Pb 0.01710 0.94966 0.78440 1.00000
Pb6 Pb 0.51710 0.05034 0.71560 1.00000
Pb7 Pb 0.98290 0.44966 0.21560 1.00000
Pb8 Pb 0.48290 0.55034 0.28440 1.00000
Pb9 Pb 0.74967 0.54768 0.03405 1.00000
Pb10 Pb 0.24967 0.45232 0.46595 1.00000
Pb11 Pb 0.25033 0.04768 0.96595 1.00000
Pb12 Pb 0.75033 0.95232 0.53405 1.00000
Pb13 Pb 0.25033 0.45232 0.96595 1.00000
Pb14 Pb 0.75033 0.54768 0.53405 1.00000
Pb15 Pb 0.74967 0.95232 0.03405 1.00000
Pb16 Pb 0.24967 0.04768 0.46595 1.00000
