TlHgBiS3
Alexandria ALEXAlex-ID: agm005035403 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_375_spg11
HgS TlBiS2
2022-07-10 00:33:35.166395
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005035403).
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 agm005035403
data_agm005035403
_cell_length_a 4.16570
_cell_length_b 9.07324
_cell_length_c 9.70631
_cell_angle_alpha 97.86215
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 363.41493
_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 0.25000 0.16305 0.21238 1.00000
Tl2 Tl 0.75000 0.83695 0.78762 1.00000
Hg1 Hg 0.25000 0.12080 0.60304 1.00000
Hg2 Hg 0.75000 0.87920 0.39696 1.00000
Bi1 Bi 0.25000 0.64391 0.13444 1.00000
Bi2 Bi 0.75000 0.35609 0.86556 1.00000
S1 S 0.75000 0.85034 0.12880 1.00000
S2 S 0.25000 0.14966 0.87120 1.00000
S3 S 0.25000 0.80623 0.52524 1.00000
S4 S 0.75000 0.19377 0.47476 1.00000
S5 S 0.75000 0.41524 0.13336 1.00000
S6 S 0.25000 0.58476 0.86664 1.00000
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