CsPI3
Alexandria ALEXAlex-ID: agm005751578 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_8669_spg14
CsI3 P
2023-07-05 16:28:08.939138
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005751578).
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 agm005751578
data_agm005751578
_cell_length_a 6.43560
_cell_length_b 10.31646
_cell_length_c 15.56759
_cell_angle_alpha 90.00000
_cell_angle_beta 85.19225
_cell_angle_gamma 90.00007
_cell_volume 1029.93605
_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 0.23176 0.61176 0.37348 1.00000
Cs2 Cs 0.26824 0.11176 0.12652 1.00000
Cs3 Cs 0.76824 0.38824 0.62652 1.00000
Cs4 Cs 0.73176 0.88824 0.87348 1.00000
P1 P 0.56299 0.58929 0.02829 1.00000
P2 P 0.93701 0.08929 0.47171 1.00000
P3 P 0.43701 0.41071 0.97171 1.00000
P4 P 0.06299 0.91071 0.52829 1.00000
I1 I 0.27231 0.59409 0.61886 1.00000
I2 I 0.22768 0.09409 0.88114 1.00000
I3 I 0.72769 0.40591 0.38114 1.00000
I4 I 0.77232 0.90591 0.11886 1.00000
I5 I 0.12864 0.01094 0.67168 1.00000
I6 I 0.37136 0.51094 0.82832 1.00000
I7 I 0.87136 0.98906 0.32832 1.00000
I8 I 0.62864 0.48906 0.17168 1.00000
I9 I 0.71621 0.80155 0.56316 1.00000
I10 I 0.78379 0.30156 0.93684 1.00000
I11 I 0.28379 0.19845 0.43684 1.00000
I12 I 0.21621 0.69844 0.06316 1.00000
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