P4H5I2
Alexandria ALEXAlex-ID: agm005659972 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B4C5_891_spg12
PH4I P PI2
2023-06-25 15:05:09.738346
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005659972).
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 agm005659972
data_agm005659972
_cell_length_a 6.55397
_cell_length_b 6.55397
_cell_length_c 9.75554
_cell_angle_alpha 49.72867
_cell_angle_beta 49.72867
_cell_angle_gamma 52.20680
_cell_volume 229.86155
_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 0.57754 0.57754 0.83582 1.00000
P2 P 0.42246 0.42246 0.16418 1.00000
P3 P 0.18852 0.18852 0.25554 1.00000
P4 P 0.81148 0.81148 0.74446 1.00000
H1 H 0.38419 0.00752 0.15543 1.00000
H2 H 0.61581 0.99248 0.84457 1.00000
H3 H 0.00000 0.00000 0.50000 1.00000
H4 H 0.00752 0.38419 0.15543 1.00000
H5 H 0.99248 0.61581 0.84457 1.00000
I1 I 0.86468 0.86468 0.26587 1.00000
I2 I 0.13532 0.13532 0.73413 1.00000
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