PrTl(AgI3)2
Alexandria ALEXAlex-ID: agm004961237 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_266_spg146
PrTl2I5 PrI3 AgI
2022-07-17 14:19:22.901315
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004961237).
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 agm004961237
data_agm004961237
_cell_length_a 7.98959
_cell_length_b 7.99093
_cell_length_c 8.59913
_cell_angle_alpha 62.32822
_cell_angle_beta 62.27913
_cell_angle_gamma 59.90309
_cell_volume 400.86395
_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 0.32551 0.32500 0.02330 1.00000
Tl1 Tl 0.81021 0.81111 0.56704 1.00000
Ag1 Ag 0.50848 0.50796 0.47609 1.00000
Ag2 Ag 0.99699 0.99731 0.00965 1.00000
I1 I 0.60224 0.25931 0.23359 1.00000
I2 I 0.25962 0.90407 0.23499 1.00000
I3 I 0.90391 0.60153 0.23444 1.00000
I4 I 0.35247 0.74990 0.74677 1.00000
I5 I 0.75017 0.15184 0.74453 1.00000
I6 I 0.15199 0.35357 0.74479 1.00000
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