P2HI6
Alexandria ALEXAlex-ID: agm005693727 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_2694_spg2
PI3 PH4I I
2023-07-12 23:59:53.219561
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005693727).
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 agm005693727
data_agm005693727
_cell_length_a 16.21398
_cell_length_b 12.83343
_cell_length_c 7.30643
_cell_angle_alpha 43.94644
_cell_angle_beta 44.03985
_cell_angle_gamma 25.71264
_cell_volume 445.15650
_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
P1 P 0.46805 0.90585 0.67749 1.00000
P2 P 0.53195 0.09415 0.32251 1.00000
H1 H 0.00000 0.00000 0.50000 1.00000
I1 I 0.16344 0.99791 0.16888 1.00000
I2 I 0.75830 0.53355 0.86350 1.00000
I3 I 0.83656 0.00209 0.83112 1.00000
I4 I 0.24170 0.46645 0.13650 1.00000
I5 I 0.45082 0.23763 0.58892 1.00000
I6 I 0.54918 0.76237 0.41108 1.00000
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