KPaI3Br
Alexandria ALEXAlex-ID: agm020107898 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_309_spg2
K2PaBr6 PaI3 K2PaI6 Pa
2025-03-05 04:33:18
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020107898).
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 agm020107898
data_agm020107898
_cell_length_a 9.15294
_cell_length_b 9.15294
_cell_length_c 7.06435
_cell_angle_alpha 77.47683
_cell_angle_beta 102.52317
_cell_angle_gamma 123.29255
_cell_volume 479.44210
_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
K1 K 0.32098 0.67902 0.77668 1.00000
K2 K 0.67902 0.32098 0.22332 1.00000
Pa1 Pa 0.00019 0.99981 0.24823 1.00000
Pa2 Pa 0.99981 0.00019 0.75177 1.00000
I1 I 0.82521 0.17479 0.90238 1.00000
I2 I 0.89942 0.65629 0.56872 1.00000
I3 I 0.34371 0.10058 0.56872 1.00000
I4 I 0.65629 0.89942 0.43128 1.00000
I5 I 0.10058 0.34371 0.43128 1.00000
I6 I 0.17479 0.82521 0.09762 1.00000
Br1 Br 0.71831 0.71831 0.00000 1.00000
Br2 Br 0.28169 0.28169 0.00000 1.00000
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