Tl3H2Se7
Alexandria ALEXAlex-ID: agm101479280 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C7_831_spg1
Tl2Se5 TlH3Se Se
2025-05-16 10:55:37
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101479280).
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 agm101479280
data_agm101479280
_cell_length_a 6.04848
_cell_length_b 6.36469
_cell_length_c 10.42229
_cell_angle_alpha 83.16424
_cell_angle_beta 106.12277
_cell_angle_gamma 122.87551
_cell_volume 323.46481
_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 0.96269 0.04708 0.01070 1.00000
Tl2 Tl 0.29869 0.09654 0.41953 1.00000
Tl3 Tl 0.67727 0.75551 0.54600 1.00000
H1 H 0.64596 0.40850 0.03170 1.00000
H2 H 0.36244 0.74272 0.97255 1.00000
Se1 Se 0.00086 0.47556 0.46063 1.00000
Se2 Se 0.59881 0.55723 0.23182 1.00000
Se3 Se 0.74222 0.13581 0.29926 1.00000
Se4 Se 0.27631 0.66773 0.10594 1.00000
Se5 Se 0.30023 0.38407 0.75565 1.00000
Se6 Se 0.71853 0.42375 0.90168 1.00000
Se7 Se 0.41601 0.80551 0.76454 1.00000
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