P2H7Cl2
Alexandria ALEXAlex-ID: agm003318656 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C7_388_spg12
PH4Cl P PCl3
2022-01-22 09:25:00.519470
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003318656).
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 agm003318656
data_agm003318656
_cell_length_a 4.25697
_cell_length_b 5.81110
_cell_length_c 5.81110
_cell_angle_alpha 98.31103
_cell_angle_beta 80.78710
_cell_angle_gamma 80.78710
_cell_volume 137.91542
_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 0.58421 0.20066 0.20066 1.00000
P2 P 0.41579 0.79934 0.79934 1.00000
H1 H 0.61129 0.84289 0.59255 1.00000
H2 H 0.38871 0.40745 0.15711 1.00000
H3 H 0.38871 0.15711 0.40745 1.00000
H4 H 0.61129 0.59255 0.84289 1.00000
H5 H 0.50000 0.00000 0.00000 1.00000
H6 H 0.16608 0.70757 0.70757 1.00000
H7 H 0.83392 0.29243 0.29243 1.00000
Cl1 Cl 1.00000 0.21511 0.78489 1.00000
Cl2 Cl 0.00000 0.78489 0.21511 1.00000
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