Cs2H3I4
Alexandria ALEXAlex-ID: agm005664584 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_955_spg74
CsH4I3 CsI3 CsI
2023-06-27 07:50:16.577722
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005664584).
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 agm005664584
data_agm005664584
_cell_length_a 7.59308
_cell_length_b 11.59734
_cell_length_c 11.59734
_cell_angle_alpha 112.65058
_cell_angle_beta 70.85070
_cell_angle_gamma 70.85071
_cell_volume 759.86029
_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 0.52876 0.85035 0.59789 1.00000
Cs2 Cs 0.97124 0.40211 0.14965 1.00000
Cs3 Cs 0.47124 0.14965 0.40211 1.00000
Cs4 Cs 0.02876 0.59789 0.85035 1.00000
H1 H 0.78731 0.98909 0.93811 1.00000
H2 H 0.71269 0.06189 0.01091 1.00000
H3 H 0.21269 0.01091 0.06189 1.00000
H4 H 0.28731 0.93811 0.98909 1.00000
H5 H 0.25000 0.77119 0.22881 1.00000
H6 H 0.75000 0.22881 0.77119 1.00000
I1 I 0.49700 0.22837 0.77276 1.00000
I2 I 0.00300 0.22724 0.77163 1.00000
I3 I 0.50300 0.77163 0.22724 1.00000
I4 I 0.99700 0.77276 0.22837 1.00000
I5 I 0.09660 0.72781 0.58467 1.00000
I6 I 0.40340 0.41533 0.27219 1.00000
I7 I 0.90340 0.27219 0.41533 1.00000
I8 I 0.59660 0.58467 0.72781 1.00000
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