Cs2(H3I)3
Alexandria ALEXAlex-ID: agm006200720 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_1289_spg1
CsH4I3 CsH2I H9I
2024-02-06 19:02:00
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006200720).
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 agm006200720
data_agm006200720
_cell_length_a 13.76551
_cell_length_b 11.32841
_cell_length_c 8.00048
_cell_angle_alpha 71.25204
_cell_angle_beta 163.79852
_cell_angle_gamma 112.08087
_cell_volume 318.76786
_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
Cs1 Cs 0.45686 0.68324 0.95454 1.00000
Cs2 Cs 0.57612 0.25534 0.07346 1.00000
I1 I 0.42559 0.65528 0.42565 1.00000
I2 I 0.01306 0.96644 0.01077 1.00000
I3 I 0.71505 0.38196 0.71237 1.00000
H1 H 0.06232 0.91327 0.55969 1.00000
H2 H 0.89715 0.11107 0.38235 1.00000
H3 H 0.50532 0.96234 0.00348 1.00000
H4 H 0.01999 0.93667 0.56358 1.00000
H5 H 0.66127 0.80061 0.66029 1.00000
H6 H 0.39857 0.33437 0.39153 1.00000
H7 H 0.99640 0.17893 0.49073 1.00000
H8 H 0.05203 0.43424 0.05407 1.00000
H9 H 0.22027 0.38624 0.71752 1.00000
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