Cs3P2H9
Alexandria ALEXAlex-ID: agm006201449 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_1314_spg1
CsPH4 CsH3 CsPH2
2024-02-02 07:24:27
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006201449).
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 agm006201449
data_agm006201449
_cell_length_a 6.25343
_cell_length_b 6.05752
_cell_length_c 7.57359
_cell_angle_alpha 88.69637
_cell_angle_beta 94.44732
_cell_angle_gamma 114.40230
_cell_volume 260.46083
_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 0.38008 0.67562 0.84222 1.00000
P2 P 0.70188 0.34639 0.17475 1.00000
Cs1 Cs 0.37624 0.68254 0.36970 1.00000
Cs2 Cs 0.07877 0.01369 0.97604 1.00000
Cs3 Cs 0.74478 0.33460 0.68628 1.00000
H1 H 0.79421 0.55508 0.29142 1.00000
H2 H 0.79714 0.20015 0.27408 1.00000
H3 H 0.52707 0.90863 0.97821 1.00000
H4 H 0.83938 0.86097 0.58567 1.00000
H5 H 0.58714 0.76515 0.73886 1.00000
H6 H 0.47493 0.23074 0.31351 1.00000
H7 H 0.28691 0.42055 0.71285 1.00000
H8 H 0.95848 0.46778 0.08627 1.00000
H9 H 0.45299 0.53812 0.97014 1.00000
Get direct link