RbTl2(InI2)3
Alexandria ALEXAlex-ID: agm044609866 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_242_spg12
TlI RbI InI
2025-03-12 23:26:46
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044609866).
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 agm044609866
data_agm044609866
_cell_length_a 8.74071
_cell_length_b 8.74071
_cell_length_c 8.70199
_cell_angle_alpha 80.34512
_cell_angle_beta 99.65488
_cell_angle_gamma 59.99222
_cell_volume 542.35465
_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
Rb1 Rb 0.00000 0.00000 0.00000 1.00000
Tl1 Tl 0.33253 0.33253 0.00000 1.00000
Tl2 Tl 0.66747 0.66747 0.00000 1.00000
In1 In 0.16401 0.16401 0.50000 1.00000
In2 In 0.83599 0.83599 0.50000 1.00000
In3 In 0.50000 0.50000 0.50000 1.00000
I1 I 0.42801 0.91354 0.25855 1.00000
I2 I 0.25815 0.74185 0.74748 1.00000
I3 I 0.57199 0.08646 0.74145 1.00000
I4 I 0.08646 0.57199 0.25855 1.00000
I5 I 0.74185 0.25815 0.25252 1.00000
I6 I 0.91354 0.42801 0.74145 1.00000
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