Pa2B2H5
Alexandria ALEXAlex-ID: agm007304547 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_495_spg2
Pa(BH4)4 PaB4 PaH3
2024-02-07 23:53:30
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007304547).
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 agm007304547
data_agm007304547
_cell_length_a 5.64899
_cell_length_b 5.64899
_cell_length_c 4.16755
_cell_angle_alpha 85.35538
_cell_angle_beta 85.35538
_cell_angle_gamma 37.15921
_cell_volume 80.03735
_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
Pa1 Pa 0.63018 0.63018 0.73806 1.00000
Pa2 Pa 0.36982 0.36982 0.26194 1.00000
B1 B 0.88287 0.88287 0.73745 1.00000
B2 B 0.11713 0.11713 0.26255 1.00000
H1 H 0.57841 0.57841 0.25186 1.00000
H2 H 0.42159 0.42159 0.74814 1.00000
H3 H 0.80530 0.80530 0.00836 1.00000
H4 H 0.19470 0.19470 0.99164 1.00000
H5 H 0.00000 0.00000 0.50000 1.00000
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