Tl8PdSe4
Alexandria ALEXAlex-ID: agm097980930 · Space group: P-3m1 (#164)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C8_785_spg1
Tl2Pd3Se2 Tl2Pd3 Tl2Se
2025-06-18 18:37:30
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097980930).
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 agm097980930
data_agm097980930
_cell_length_a 5.39298
_cell_length_b 9.32115
_cell_length_c 9.32188
_cell_angle_alpha 119.99192
_cell_angle_beta 89.99015
_cell_angle_gamma 90.01299
_cell_volume 405.85214
_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 0.29338 0.17224 0.34575 1.00000
Tl2 Tl 0.29310 0.17200 0.82650 1.00000
Tl3 Tl 0.28100 0.66761 0.33381 1.00000
Tl4 Tl 0.29226 0.65535 0.82753 1.00000
Tl5 Tl 0.70689 0.34574 0.17277 1.00000
Tl6 Tl 0.71940 0.33411 0.66723 1.00000
Tl7 Tl 0.70795 0.82686 0.17161 1.00000
Tl8 Tl 0.70798 0.82701 0.65542 1.00000
Pd1 Pd 0.49840 0.00204 0.00134 1.00000
Se1 Se 0.99902 0.99893 0.99929 1.00000
Se2 Se 0.99798 0.99999 0.49982 1.00000
Se3 Se 0.00157 0.49912 0.99982 1.00000
Se4 Se 0.00108 0.49899 0.49912 1.00000
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