Tl2H6S
Alexandria ALEXAlex-ID: agm005775729 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_2585_spg12
TlH3S TlH3
2023-07-07 10:08:56.060337
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005775729).
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 agm005775729
data_agm005775729
_cell_length_a 4.78446
_cell_length_b 6.57993
_cell_length_c 6.57835
_cell_angle_alpha 125.04055
_cell_angle_beta 96.80324
_cell_angle_gamma 97.15632
_cell_volume 163.57242
_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 0.49873 0.84335 0.15498 1.00000
Tl2 Tl 0.50127 0.15665 0.84502 1.00000
H1 H 0.02430 0.56837 0.33125 1.00000
H2 H 0.97570 0.43163 0.66875 1.00000
H3 H 0.66876 0.82158 0.82074 1.00000
H4 H 0.02661 0.32863 0.55705 1.00000
H5 H 0.97339 0.67137 0.44295 1.00000
H6 H 0.33124 0.17842 0.17926 1.00000
S1 S 0.00000 0.00000 0.00000 1.00000
Get direct link