Pa2H2I7
Alexandria ALEXAlex-ID: agm006338089 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C7_131_spg12
Pa(HI)2 PaI5
2024-06-04 05:04:04.305661
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006338089).
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 agm006338089
data_agm006338089
_cell_length_a 7.34098
_cell_length_b 7.35449
_cell_length_c 11.47146
_cell_angle_alpha 98.30067
_cell_angle_beta 86.55195
_cell_angle_gamma 119.79467
_cell_volume 531.78656
_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 0.35573 0.66560 0.49817 1.00000
Pa2 Pa 0.68539 0.33400 0.49834 1.00000
H1 H 0.01547 0.72089 0.91923 1.00000
H2 H 0.85934 0.08595 0.10786 1.00000
I1 I 0.36044 0.03865 0.66611 1.00000
I2 I 0.35282 0.29574 0.32794 1.00000
I3 I 0.68494 0.96076 0.33111 1.00000
I4 I 0.68961 0.70375 0.66774 1.00000
I5 I 0.95397 0.19640 0.98784 1.00000
I6 I 0.01687 0.62745 0.33231 1.00000
I7 I 0.02542 0.37080 0.66335 1.00000
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