K3AsPd2
Alexandria ALEXAlex-ID: agm005677591 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2515_spg14
K2AsPd K KPd2
2023-08-19 02:38:55.705100
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005677591).
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 agm005677591
data_agm005677591
_cell_length_a 6.53936
_cell_length_b 11.91317
_cell_length_c 9.93748
_cell_angle_alpha 89.99999
_cell_angle_beta 79.63059
_cell_angle_gamma 89.99999
_cell_volume 761.53064
_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
K1 K 0.39633 0.83293 0.97413 1.00000
K2 K 0.10367 0.33293 0.52587 1.00000
K3 K 0.60367 0.16707 0.02587 1.00000
K4 K 0.89633 0.66707 0.47413 1.00000
K5 K 0.37251 0.46488 0.21452 1.00000
K6 K 0.12749 0.96488 0.28548 1.00000
K7 K 0.62749 0.53512 0.78548 1.00000
K8 K 0.87251 0.03512 0.71452 1.00000
K9 K 0.89441 0.64797 0.11328 1.00000
K10 K 0.60559 0.14797 0.38672 1.00000
K11 K 0.10559 0.35203 0.88672 1.00000
K12 K 0.39441 0.85203 0.61328 1.00000
As1 As 0.63456 0.88329 0.25716 1.00000
As2 As 0.86544 0.38329 0.24284 1.00000
As3 As 0.36544 0.11671 0.74284 1.00000
As4 As 0.13456 0.61671 0.75716 1.00000
Pd1 Pd 0.86383 0.91996 0.04382 1.00000
Pd2 Pd 0.63617 0.41996 0.45618 1.00000
Pd3 Pd 0.13617 0.08004 0.95618 1.00000
Pd4 Pd 0.36383 0.58004 0.54382 1.00000
Pd5 Pd 0.43581 0.72025 0.33104 1.00000
Pd6 Pd 0.06419 0.22025 0.16896 1.00000
Pd7 Pd 0.56419 0.27975 0.66896 1.00000
Pd8 Pd 0.93581 0.77975 0.83104 1.00000
