K3As4Pd7
Alexandria ALEXAlex-ID: agm005703441 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4C7_33_spg12
KAs3Pd5 K2As2Pd3 KAsPd2
2023-06-29 16:42:21.466351
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005703441).
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 agm005703441
data_agm005703441
_cell_length_a 4.29664
_cell_length_b 8.95285
_cell_length_c 8.60798
_cell_angle_alpha 77.09571
_cell_angle_beta 75.54774
_cell_angle_gamma 76.11585
_cell_volume 306.53798
_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 0.28597 0.21373 0.21434 1.00000
K2 K 0.71403 0.78627 0.78566 1.00000
K3 K 0.00000 0.50000 0.50000 1.00000
As1 As 0.66821 0.52123 0.14235 1.00000
As2 As 0.33179 0.47877 0.85765 1.00000
As3 As 0.89502 0.89899 0.31096 1.00000
As4 As 0.10498 0.10101 0.68904 1.00000
Pd1 Pd 0.30498 0.90966 0.48038 1.00000
Pd2 Pd 0.49717 0.18972 0.81593 1.00000
Pd3 Pd 0.86383 0.34794 0.92441 1.00000
Pd4 Pd 0.69502 0.09034 0.51962 1.00000
Pd5 Pd 0.13617 0.65206 0.07559 1.00000
Pd6 Pd 0.00000 0.00000 0.00000 1.00000
Pd7 Pd 0.50283 0.81028 0.18407 1.00000
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