La3TlICl
Alexandria ALEXAlex-ID: agm005037460 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_375_spg11
La2Cl5 LaI La5Tl3Cl La
2022-07-05 15:27:24.025878
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005037460).
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 agm005037460
data_agm005037460
_cell_length_a 4.39980
_cell_length_b 9.36170
_cell_length_c 12.27049
_cell_angle_alpha 126.54879
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 406.02724
_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
La1 La 0.75000 0.95640 0.09883 1.00000
La2 La 0.25000 0.04360 0.90117 1.00000
La3 La 0.25000 0.69756 0.53146 1.00000
La4 La 0.75000 0.30244 0.46854 1.00000
La5 La 0.75000 0.48291 0.17064 1.00000
La6 La 0.25000 0.51709 0.82936 1.00000
Tl1 Tl 0.25000 0.29535 0.24987 1.00000
Tl2 Tl 0.75000 0.70465 0.75013 1.00000
I1 I 0.25000 0.75141 0.16401 1.00000
I2 I 0.75000 0.24859 0.83599 1.00000
Cl1 Cl 0.25000 0.18899 0.55273 1.00000
Cl2 Cl 0.75000 0.81101 0.44727 1.00000
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