PrI3Cl2
Alexandria ALEXAlex-ID: agm071816552 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_45_spg187
PrI3 I PrCl3
2025-04-13 19:12:06
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071816552).
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 agm071816552
data_agm071816552
_cell_length_a 4.05201
_cell_length_b 5.96441
_cell_length_c 12.15759
_cell_angle_alpha 95.49605
_cell_angle_beta 86.34500
_cell_angle_gamma 103.81467
_cell_volume 283.75742
_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
Pr1 Pr 0.29016 0.93457 0.00334 1.00000
I1 I 0.47180 0.49398 0.47259 1.00000
I2 I 0.59170 0.49833 0.00268 1.00000
I3 I 0.46581 0.00126 0.51455 1.00000
Cl1 Cl 0.82039 0.06241 0.15617 1.00000
Cl2 Cl 0.86015 0.00944 0.85067 1.00000
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