TlBiS2
Alexandria ALEXAlex-ID: agm076955795 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_128_spg148
TlBiS2
2025-03-07 19:26:23
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm076955795).
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 agm076955795
data_agm076955795
_cell_length_a 9.46879
_cell_length_b 9.46879
_cell_length_c 9.46879
_cell_angle_alpha 108.06546
_cell_angle_beta 108.06546
_cell_angle_gamma 108.06546
_cell_volume 685.42971
_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 0.32347 0.11190 0.03666 1.00000
Tl2 Tl 0.67653 0.88810 0.96334 1.00000
Tl3 Tl 0.88810 0.96334 0.67653 1.00000
Tl4 Tl 0.11190 0.03666 0.32347 1.00000
Tl5 Tl 0.96334 0.67653 0.88810 1.00000
Tl6 Tl 0.03666 0.32347 0.11190 1.00000
Bi1 Bi 0.72019 0.56120 0.18684 1.00000
Bi2 Bi 0.27981 0.43880 0.81316 1.00000
Bi3 Bi 0.43880 0.81316 0.27981 1.00000
Bi4 Bi 0.56120 0.18684 0.72019 1.00000
Bi5 Bi 0.81316 0.27981 0.43880 1.00000
Bi6 Bi 0.18684 0.72019 0.56120 1.00000
S1 S 0.14777 0.40150 0.48332 1.00000
S2 S 0.66885 0.24285 0.07719 1.00000
S3 S 0.33115 0.75715 0.92281 1.00000
S4 S 0.85223 0.59850 0.51668 1.00000
S5 S 0.75715 0.92281 0.33115 1.00000
S6 S 0.59850 0.51668 0.85223 1.00000
S7 S 0.40150 0.48332 0.14777 1.00000
S8 S 0.24285 0.07719 0.66885 1.00000
S9 S 0.07719 0.66885 0.24285 1.00000
S10 S 0.48332 0.14777 0.40150 1.00000
S11 S 0.51668 0.85223 0.59850 1.00000
S12 S 0.92281 0.33115 0.75715 1.00000
