NaPd5Se8
Alexandria ALEXAlex-ID: agm006115071 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C8_11_spg12
NaPd2Se3 PdSe2 PdSe
2023-08-11 05:03:21.484676
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006115071).
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 agm006115071
data_agm006115071
_cell_length_a 3.94358
_cell_length_b 8.06126
_cell_length_c 9.72811
_cell_angle_alpha 100.57699
_cell_angle_beta 101.69431
_cell_angle_gamma 90.00000
_cell_volume 297.47148
_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
Na1 Na 0.49982 0.50017 0.99965 1.00000
Pd1 Pd 0.30630 0.68006 0.61260 1.00000
Pd2 Pd 0.69374 0.31992 0.38748 1.00000
Pd3 Pd 0.34623 0.05750 0.69247 1.00000
Pd4 Pd 0.65375 0.94241 0.30750 1.00000
Pd5 Pd 0.00006 0.00004 0.00011 1.00000
Se1 Se 0.22103 0.13077 0.44206 1.00000
Se2 Se 0.77896 0.86914 0.55793 1.00000
Se3 Se 0.17747 0.52416 0.35494 1.00000
Se4 Se 0.82258 0.47581 0.64515 1.00000
Se5 Se 0.09937 0.74037 0.19875 1.00000
Se6 Se 0.90063 0.25949 0.80125 1.00000
Se7 Se 0.43728 0.84516 0.87455 1.00000
Se8 Se 0.56278 0.15501 0.12556 1.00000
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