TlPSe3
Alexandria ALEXAlex-ID: agm005752666 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_333_spg14
PSe Tl2PSe3 Se
2023-07-05 12:54:53.913666
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005752666).
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 agm005752666
data_agm005752666
_cell_length_a 7.10768
_cell_length_b 7.29542
_cell_length_c 10.87264
_cell_angle_alpha 90.00001
_cell_angle_beta 92.90810
_cell_angle_gamma 90.00001
_cell_volume 563.05868
_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 0.94228 0.66444 0.19038 1.00000
Tl2 Tl 0.55772 0.16444 0.30962 1.00000
Tl3 Tl 0.05772 0.33556 0.80962 1.00000
Tl4 Tl 0.44228 0.83556 0.69038 1.00000
P1 P 0.42498 0.62798 0.04687 1.00000
P2 P 0.07502 0.12798 0.45313 1.00000
P3 P 0.57502 0.37202 0.95313 1.00000
P4 P 0.92498 0.87202 0.54687 1.00000
Se1 Se 0.12469 0.62672 0.54560 1.00000
Se2 Se 0.37531 0.12672 0.95440 1.00000
Se3 Se 0.87531 0.37328 0.45440 1.00000
Se4 Se 0.62469 0.87328 0.04560 1.00000
Se5 Se 0.86234 0.95350 0.73462 1.00000
Se6 Se 0.63766 0.45350 0.76538 1.00000
Se7 Se 0.13766 0.04650 0.26538 1.00000
Se8 Se 0.36234 0.54650 0.23462 1.00000
Se9 Se 0.67990 0.78092 0.42929 1.00000
Se10 Se 0.82010 0.28092 0.07071 1.00000
Se11 Se 0.32010 0.21908 0.57071 1.00000
Se12 Se 0.17990 0.71908 0.92929 1.00000
