H9Pd2C3
Alexandria ALEXAlex-ID: agm006193545 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_1396_spg5
C Pd H4C
2024-02-06 14:41:54
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006193545).
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
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# CIF generated by HEAS from Alexandria entry agm006193545
data_agm006193545
_cell_length_a 7.76430
_cell_length_b 7.60424
_cell_length_c 2.82320
_cell_angle_alpha 100.69797
_cell_angle_beta 89.91960
_cell_angle_gamma 113.83272
_cell_volume 149.31942
_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
Pd1 Pd 0.32412 0.80004 0.50548 1.00000
Pd2 Pd 0.46148 0.19998 0.70498 1.00000
C1 C 0.19495 0.58874 0.90030 1.00000
C2 C 0.89269 0.00005 0.01046 1.00000
C3 C 0.59105 0.41116 0.31000 1.00000
H1 H 0.90847 0.88757 0.17296 1.00000
H2 H 0.87697 0.11254 0.28563 1.00000
H3 H 0.39271 0.00019 0.10554 1.00000
H4 H 0.04033 0.53638 0.87469 1.00000
H5 H 0.76648 0.93188 0.75850 1.00000
H6 H 0.55052 0.53613 0.37283 1.00000
H7 H 0.01886 0.06822 0.82558 1.00000
H8 H 0.23571 0.46392 0.83774 1.00000
H9 H 0.74564 0.46319 0.33531 1.00000
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