BaTlS14
Alexandria ALEXAlex-ID: agm005756505 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC14_83_spg74
BaS5 TlS11 Tl2S5
2023-07-23 17:55:34.126972
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005756505).
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 agm005756505
data_agm005756505
_cell_length_a 12.17513
_cell_length_b 12.17513
_cell_length_c 12.17513
_cell_angle_alpha 141.51746
_cell_angle_beta 105.78979
_cell_angle_gamma 86.85250
_cell_volume 1042.33741
_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 0.00000 0.50000 0.00000 1.00000
Ba2 Ba 0.00000 0.00000 0.50000 1.00000
Tl1 Tl 0.66261 0.25000 0.41261 1.00000
Tl2 Tl 0.33739 0.75000 0.58739 1.00000
S1 S 0.71513 0.80411 0.91101 1.00000
S2 S 0.28487 0.19589 0.08899 1.00000
S3 S 0.39310 0.30411 0.08899 1.00000
S4 S 0.60690 0.69589 0.91101 1.00000
S5 S 0.99112 0.36353 0.62759 1.00000
S6 S 0.00888 0.63647 0.37241 1.00000
S7 S 0.23593 0.86353 0.37241 1.00000
S8 S 0.76407 0.13647 0.62759 1.00000
S9 S 0.23257 0.36370 0.86887 1.00000
S10 S 0.76743 0.63630 0.13113 1.00000
S11 S 0.99483 0.86370 0.13113 1.00000
S12 S 0.00517 0.13630 0.86887 1.00000
S13 S 0.67544 0.10115 0.05869 1.00000
S14 S 0.32456 0.38325 0.42571 1.00000
S15 S 0.54246 0.60115 0.42571 1.00000
S16 S 0.45754 0.88325 0.05869 1.00000
S17 S 0.32456 0.89885 0.94131 1.00000
S18 S 0.67544 0.61675 0.57429 1.00000
S19 S 0.45754 0.39885 0.57429 1.00000
S20 S 0.54246 0.11675 0.94131 1.00000
S21 S 0.26541 0.66064 0.10231 1.00000
S22 S 0.73459 0.83690 0.39523 1.00000
S23 S 0.05833 0.16064 0.39523 1.00000
S24 S 0.94167 0.33690 0.10231 1.00000
S25 S 0.73459 0.33936 0.89769 1.00000
S26 S 0.26541 0.16310 0.60477 1.00000
S27 S 0.94167 0.83936 0.60477 1.00000
S28 S 0.05833 0.66310 0.89769 1.00000
