Ba2Tl2S3
Alexandria ALEXAlex-ID: agm003308564 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C3_447_spg12
Ba(TlS)2 BaS
2022-02-04 15:23:22.507883
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003308564).
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 agm003308564
data_agm003308564
_cell_length_a 4.51407
_cell_length_b 6.59265
_cell_length_c 9.95754
_cell_angle_alpha 127.20123
_cell_angle_beta 103.10086
_cell_angle_gamma 90.00000
_cell_volume 226.27559
_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
Ba1 Ba 0.64278 0.61109 0.28557 1.00000
Ba2 Ba 0.35722 0.38891 0.71443 1.00000
Tl1 Tl 0.89988 0.93590 0.79976 1.00000
Tl2 Tl 0.10012 0.06410 0.20024 1.00000
S1 S 0.00000 0.50000 0.00000 1.00000
S2 S 0.28630 0.81953 0.57261 1.00000
S3 S 0.71370 0.18047 0.42739 1.00000
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