CsB2H8Pd
Alexandria ALEXAlex-ID: agm007448087 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_162_spg2
H4Pd Cs(BH)6 CsBH4 HPd
2025-05-27 06:44:03
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007448087).
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 agm007448087
data_agm007448087
_cell_length_a 4.22739
_cell_length_b 4.57140
_cell_length_c 7.49961
_cell_angle_alpha 79.92106
_cell_angle_beta 84.36230
_cell_angle_gamma 89.99718
_cell_volume 141.98215
_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
Cs1 Cs 0.00000 0.50000 0.50000 1.00000
B1 B 0.52635 0.04772 0.20572 1.00000
B2 B 0.47365 0.95228 0.79428 1.00000
H1 H 0.52849 0.11262 0.35689 1.00000
H2 H 0.55518 0.78121 0.20970 1.00000
H3 H 0.47151 0.88738 0.64311 1.00000
H4 H 0.70395 0.23214 0.09178 1.00000
H5 H 0.29605 0.76786 0.90822 1.00000
H6 H 0.26758 0.14377 0.14152 1.00000
H7 H 0.73242 0.85623 0.85848 1.00000
H8 H 0.44482 0.21879 0.79030 1.00000
Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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