Cs2TlI4
Alexandria ALEXAlex-ID: agm006035652 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_9_spg62
CsI3 TlI CsI
2023-10-19 23:03:55
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006035652).
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 agm006035652
data_agm006035652
_cell_length_a 8.86427
_cell_length_b 11.28012
_cell_length_c 15.94312
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1594.15231
_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
Cs1 Cs 0.75000 0.51496 0.33668 1.00000
Cs2 Cs 0.25000 0.48504 0.66332 1.00000
Cs3 Cs 0.25000 0.98504 0.83668 1.00000
Cs4 Cs 0.75000 0.01496 0.16332 1.00000
Cs5 Cs 0.75000 0.89527 0.56473 1.00000
Cs6 Cs 0.25000 0.10473 0.43527 1.00000
Cs7 Cs 0.25000 0.60473 0.06473 1.00000
Cs8 Cs 0.75000 0.39527 0.93527 1.00000
I1 I 0.45815 0.66848 0.84831 1.00000
I2 I 0.54185 0.33152 0.15169 1.00000
I3 I 0.54185 0.83152 0.34831 1.00000
I4 I 0.95815 0.33152 0.15169 1.00000
I5 I 0.45815 0.16848 0.65169 1.00000
I6 I 0.04185 0.66848 0.84831 1.00000
I7 I 0.04185 0.16848 0.65169 1.00000
I8 I 0.95815 0.83152 0.34831 1.00000
I9 I 0.75000 0.05128 0.91387 1.00000
I10 I 0.25000 0.94872 0.08613 1.00000
I11 I 0.25000 0.44872 0.41387 1.00000
I12 I 0.75000 0.55128 0.58613 1.00000
I13 I 0.75000 0.17999 0.40692 1.00000
I14 I 0.25000 0.82001 0.59308 1.00000
I15 I 0.25000 0.32001 0.90692 1.00000
I16 I 0.75000 0.67999 0.09308 1.00000
Tl1 Tl 0.75000 0.77920 0.91283 1.00000
Tl2 Tl 0.25000 0.22080 0.08717 1.00000
Tl3 Tl 0.25000 0.72080 0.41283 1.00000
Tl4 Tl 0.75000 0.27920 0.58717 1.00000
