LiPaBr4Cl
Alexandria ALEXAlex-ID: agm018672575 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4_521_spg12
PaBr4 LiCl
2025-03-01 07:56:22
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm018672575).
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 agm018672575
data_agm018672575
_cell_length_a 7.66917
_cell_length_b 7.66917
_cell_length_c 11.71122
_cell_angle_alpha 66.40024
_cell_angle_beta 113.59976
_cell_angle_gamma 103.94424
_cell_volume 575.73190
_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 0.68101 0.31899 0.82549 1.00000
Li2 Li 0.31899 0.68101 0.17451 1.00000
Pa1 Pa 0.04159 0.95841 0.70121 1.00000
Pa2 Pa 0.95841 0.04159 0.29879 1.00000
Br1 Br 0.27754 0.72246 0.93640 1.00000
Br2 Br 0.72246 0.27754 0.06360 1.00000
Br3 Br 0.26103 0.32666 0.30909 1.00000
Br4 Br 0.11611 0.88389 0.19219 1.00000
Br5 Br 0.32666 0.26103 0.69091 1.00000
Br6 Br 0.67334 0.73897 0.30909 1.00000
Br7 Br 0.88389 0.11611 0.80781 1.00000
Br8 Br 0.73897 0.67334 0.69091 1.00000
Cl1 Cl 0.83629 0.16371 0.44373 1.00000
Cl2 Cl 0.16371 0.83629 0.55627 1.00000
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