PHI
Alexandria ALEXAlex-ID: agm005685210 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_10456_spg64
PH4I P PI2
2023-06-17 16:03:59.105774
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005685210).
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 agm005685210
data_agm005685210
_cell_length_a 7.20557
_cell_length_b 5.58896
_cell_length_c 9.26090
_cell_angle_alpha 89.99732
_cell_angle_beta 90.00827
_cell_angle_gamma 93.36647
_cell_volume 372.30803
_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 0.04598 0.92811 0.60562 1.00000
P2 P 0.54599 0.42810 0.89441 1.00000
P3 P 0.45401 0.57190 0.10559 1.00000
P4 P 0.95402 0.07189 0.39438 1.00000
H1 H 0.17106 0.13403 0.62912 1.00000
H2 H 0.32896 0.36596 0.12910 1.00000
H3 H 0.82894 0.86597 0.37088 1.00000
H4 H 0.67104 0.63404 0.87090 1.00000
I1 I 0.78592 0.18590 0.00954 1.00000
I2 I 0.21408 0.81410 0.99046 1.00000
I3 I 0.28589 0.68594 0.49047 1.00000
I4 I 0.71411 0.31406 0.50953 1.00000
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