Tl4PdI8
Alexandria ALEXAlex-ID: agm098136262 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C8_1607_spg8
PdI2 I TlI
2025-06-22 11:46:52
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098136262).
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
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# CIF generated by HEAS from Alexandria entry agm098136262
data_agm098136262
_cell_length_a 4.87033
_cell_length_b 12.56849
_cell_length_c 12.12349
_cell_angle_alpha 61.99492
_cell_angle_beta 116.61725
_cell_angle_gamma 109.64600
_cell_volume 578.28273
_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
Tl1 Tl 0.07496 0.87727 0.10905 1.00000
Tl2 Tl 0.02256 0.41705 0.07413 1.00000
Tl3 Tl 0.75565 0.60315 0.50376 1.00000
Tl4 Tl 0.12125 0.06714 0.42786 1.00000
Pd1 Pd 0.68066 0.02863 0.90715 1.00000
I1 I 0.70442 0.10215 0.08285 1.00000
I2 I 0.37601 0.67401 0.16210 1.00000
I3 I 0.39627 0.60697 0.80796 1.00000
I4 I 0.36786 0.19083 0.69033 1.00000
I5 I 0.35119 0.82897 0.41173 1.00000
I6 I 0.66829 0.29088 0.30779 1.00000
I7 I 0.36177 0.39953 0.75196 1.00000
I8 I 0.61911 0.91343 0.76335 1.00000
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