BeH2Pd3
Alexandria ALEXAlex-ID: agm003418256 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_1210_spg12
Be3Pd5 H4Pd HPd
2022-02-13 07:07:52.984680
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003418256).
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 agm003418256
data_agm003418256
_cell_length_a 4.99628
_cell_length_b 4.83272
_cell_length_c 6.01514
_cell_angle_alpha 85.87309
_cell_angle_beta 81.99729
_cell_angle_gamma 58.87398
_cell_volume 123.11892
_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
Be1 Be 0.74430 0.51139 1.00000 1.00000
Be2 Be 0.25570 0.48861 0.00000 1.00000
H1 H 0.00000 0.00000 0.00000 1.00000
H2 H 0.50000 0.00000 0.50000 1.00000
H3 H 0.19565 0.60870 0.50000 1.00000
H4 H 0.80435 0.39130 0.50000 1.00000
Pd1 Pd 0.45660 0.67042 0.69323 1.00000
Pd2 Pd 0.24943 0.00000 0.15564 1.00000
Pd3 Pd 0.54340 0.32958 0.30677 1.00000
Pd4 Pd 0.87299 0.67042 0.30677 1.00000
Pd5 Pd 0.12701 0.32958 0.69323 1.00000
Pd6 Pd 0.75057 1.00000 0.84436 1.00000
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