Ba2Tl3I7
Alexandria ALEXAlex-ID: agm005636611 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C7_17_spg36
TlI BaI2
2023-06-13 08:22:19.399930
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005636611).
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 agm005636611
data_agm005636611
_cell_length_a 9.48983
_cell_length_b 8.63071
_cell_length_c 15.46029
_cell_angle_alpha 106.20800
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1215.93116
_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 0.74823 0.14061 0.78727 1.00000
Ba2 Ba 0.24823 0.85939 0.21273 1.00000
Ba3 Ba 0.24823 0.64665 0.78727 1.00000
Ba4 Ba 0.74823 0.35335 0.21273 1.00000
Tl1 Tl 0.67217 0.76386 1.00000 1.00000
Tl2 Tl 0.17217 0.23614 0.00000 1.00000
Tl3 Tl 0.84580 0.94052 0.38704 1.00000
Tl4 Tl 0.34580 0.05948 0.61296 1.00000
Tl5 Tl 0.84580 0.55348 0.61296 1.00000
Tl6 Tl 0.34580 0.44652 0.38704 1.00000
I1 I 0.68640 0.30441 0.42250 1.00000
I2 I 0.18640 0.69559 0.57750 1.00000
I3 I 0.18640 0.11810 0.42250 1.00000
I4 I 0.68640 0.88190 0.57750 1.00000
I5 I 0.06169 0.55897 0.27056 1.00000
I6 I 0.56169 0.44103 0.72944 1.00000
I7 I 0.56169 0.71159 0.27056 1.00000
I8 I 0.06169 0.28841 0.72944 1.00000
I9 I 0.92367 0.98695 0.15060 1.00000
I10 I 0.42367 0.01305 0.84940 1.00000
I11 I 0.81625 0.40327 1.00000 1.00000
I12 I 0.31625 0.59673 0.00000 1.00000
I13 I 0.92367 0.83635 0.84940 1.00000
I14 I 0.42367 0.16365 0.15060 1.00000
