BaLi3Tl2
Alexandria ALEXAlex-ID: agm003409986 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_1025_spg12
Li8Tl3 Li13Tl3 BaTl
2022-02-13 12:07:17.479169
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003409986).
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 agm003409986
data_agm003409986
_cell_length_a 4.90835
_cell_length_b 9.39887
_cell_length_c 8.12717
_cell_angle_alpha 114.35568
_cell_angle_beta 90.00000
_cell_angle_gamma 105.13616
_cell_volume 327.23150
_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 0.84413 0.68827 0.91970 1.00000
Ba2 Ba 0.15587 0.31173 0.08030 1.00000
Li1 Li 0.30928 0.61856 0.54743 1.00000
Li2 Li 0.98687 0.97373 0.64620 1.00000
Li3 Li 0.58718 0.17435 0.62973 1.00000
Li4 Li 0.41282 0.82565 0.37027 1.00000
Li5 Li 0.01313 0.02627 0.35380 1.00000
Li6 Li 0.69072 0.38144 0.45257 1.00000
Tl1 Tl 0.47549 0.95098 0.79792 1.00000
Tl2 Tl 0.52451 0.04902 0.20208 1.00000
Tl3 Tl 0.82740 0.65481 0.35817 1.00000
Tl4 Tl 0.17260 0.34519 0.64183 1.00000
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