BaTlAg5
Alexandria ALEXAlex-ID: agm005773424 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_91_spg62
BaAg5 BaTl2 Ag
2023-07-13 19:19:11.897550
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005773424).
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 agm005773424
data_agm005773424
_cell_length_a 5.90744
_cell_length_b 9.47738
_cell_length_c 11.80901
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 661.15166
_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 0.25000 0.23927 0.93710 1.00000
Ba2 Ba 0.75000 0.26073 0.43710 1.00000
Ba3 Ba 0.25000 0.73927 0.56290 1.00000
Ba4 Ba 0.75000 0.76073 0.06290 1.00000
Tl1 Tl 0.25000 0.85982 0.86098 1.00000
Tl2 Tl 0.75000 0.64018 0.36098 1.00000
Tl3 Tl 0.25000 0.35982 0.63902 1.00000
Tl4 Tl 0.75000 0.14018 0.13902 1.00000
Ag1 Ag 0.25000 0.58767 0.01823 1.00000
Ag2 Ag 0.75000 0.91233 0.51823 1.00000
Ag3 Ag 0.25000 0.08767 0.48177 1.00000
Ag4 Ag 0.75000 0.41233 0.98177 1.00000
Ag5 Ag 0.75000 0.32004 0.74839 1.00000
Ag6 Ag 0.25000 0.17996 0.24839 1.00000
Ag7 Ag 0.75000 0.82004 0.75161 1.00000
Ag8 Ag 0.25000 0.67996 0.25161 1.00000
Ag9 Ag 0.25000 0.93272 0.10277 1.00000
Ag10 Ag 0.75000 0.56728 0.60277 1.00000
Ag11 Ag 0.25000 0.43272 0.39723 1.00000
Ag12 Ag 0.75000 0.06728 0.89723 1.00000
Ag13 Ag 0.99728 0.43076 0.18794 1.00000
Ag14 Ag 0.00272 0.06924 0.68794 1.00000
Ag15 Ag 0.50272 0.93076 0.31206 1.00000
Ag16 Ag 0.49728 0.56924 0.81206 1.00000
Ag17 Ag 0.00272 0.56924 0.81206 1.00000
Ag18 Ag 0.99728 0.93076 0.31206 1.00000
Ag19 Ag 0.49728 0.06924 0.68794 1.00000
Ag20 Ag 0.50272 0.43076 0.18794 1.00000
