Li(PaI4)2
Alexandria ALEXAlex-ID: agm003516248 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C8_345_spg12
PaI3 PaI4 LiI
2022-03-15 20:06:24.546065
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003516248).
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 agm003516248
data_agm003516248
_cell_length_a 8.13168
_cell_length_b 8.77427
_cell_length_c 8.77427
_cell_angle_alpha 75.07433
_cell_angle_beta 70.32697
_cell_angle_gamma 70.32697
_cell_volume 547.69495
_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
Li1 Li 0.00000 0.00000 0.00000 1.00000
Pa1 Pa 0.52615 0.89916 0.89916 1.00000
Pa2 Pa 0.47385 0.10084 0.10084 1.00000
I1 I 0.23742 0.23943 0.85044 1.00000
I2 I 0.76258 0.14956 0.76057 1.00000
I3 I 0.27982 0.78624 0.78624 1.00000
I4 I 0.72018 0.21376 0.21376 1.00000
I5 I 0.23742 0.85044 0.23943 1.00000
I6 I 0.76258 0.76057 0.14956 1.00000
I7 I 0.81877 0.68293 0.68293 1.00000
I8 I 0.18123 0.31707 0.31707 1.00000
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