PaTl2Se3
Alexandria ALEXAlex-ID: agm005671948 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2914_spg15
Pa2Tl2Se5 PaTl3Se4 Tl
2023-08-24 21:46:11.123332
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005671948).
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 agm005671948
data_agm005671948
_cell_length_a 7.82450
_cell_length_b 7.82450
_cell_length_c 13.70517
_cell_angle_alpha 101.65778
_cell_angle_beta 101.65779
_cell_angle_gamma 106.98576
_cell_volume 754.76114
_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
Pa1 Pa 0.91543 0.91543 0.83086 1.00000
Pa2 Pa 0.33457 0.83457 0.66914 1.00000
Pa3 Pa 0.16543 0.66543 0.33086 1.00000
Pa4 Pa 0.08457 0.08457 0.16914 1.00000
Tl1 Tl 0.99793 0.49793 0.99585 1.00000
Tl2 Tl 0.42314 0.42314 0.84627 1.00000
Tl3 Tl 0.82686 0.32686 0.65373 1.00000
Tl4 Tl 0.25207 0.25207 0.50415 1.00000
Tl5 Tl 0.74793 0.74793 0.49585 1.00000
Tl6 Tl 0.67314 0.17314 0.34627 1.00000
Tl7 Tl 0.57686 0.57686 0.15373 1.00000
Tl8 Tl 0.50207 0.00207 0.00415 1.00000
Se1 Se 0.15330 0.69366 0.81473 1.00000
Se2 Se 0.66143 0.12107 0.81473 1.00000
Se3 Se 0.09670 0.05634 0.68527 1.00000
Se4 Se 0.58857 0.62893 0.68527 1.00000
Se5 Se 0.05176 0.55176 0.50000 1.00000
Se6 Se 0.44824 0.94824 0.50000 1.00000
Se7 Se 0.37107 0.41143 0.31473 1.00000
Se8 Se 0.94366 0.90330 0.31473 1.00000
Se9 Se 0.87893 0.33857 0.18527 1.00000
Se10 Se 0.30634 0.84670 0.18527 1.00000
Se11 Se 0.19824 0.19824 1.00000 1.00000
Se12 Se 0.80176 0.80176 0.00000 1.00000
