Pa2HI5
Alexandria ALEXAlex-ID: agm005996909 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_874_spg63
PaHI2 PaI3
2023-07-10 13:58:59.469714
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005996909).
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 agm005996909
data_agm005996909
_cell_length_a 3.77127
_cell_length_b 8.30488
_cell_length_c 20.34397
_cell_angle_alpha 89.99998
_cell_angle_beta 90.00000
_cell_angle_gamma 103.12355
_cell_volume 620.53177
_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 0.78808 0.57616 0.32635 1.00000
Pa2 Pa 0.78808 0.57616 0.17365 1.00000
Pa3 Pa 0.21192 0.42384 0.67365 1.00000
Pa4 Pa 0.21192 0.42384 0.82635 1.00000
H1 H 0.73696 0.47392 0.75000 1.00000
H2 H 0.26304 0.52608 0.25000 1.00000
I1 I 0.86084 0.72167 0.85894 1.00000
I2 I 0.86084 0.72167 0.64106 1.00000
I3 I 0.36262 0.72523 0.43499 1.00000
I4 I 0.36262 0.72523 0.06501 1.00000
I5 I 0.43012 0.86024 0.25000 1.00000
I6 I 0.56988 0.13976 0.75000 1.00000
I7 I 0.63738 0.27477 0.56501 1.00000
I8 I 0.63738 0.27477 0.93499 1.00000
I9 I 0.13916 0.27833 0.14106 1.00000
I10 I 0.13916 0.27833 0.35894 1.00000
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