Cs4NaTl8
Alexandria ALEXAlex-ID: agm098067136 · Space group: P6/mmm (#191)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C8_791_spg191
Cs6Na4Tl13 CsTl2 CsTl
2025-06-17 00:03:01
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098067136).
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 agm098067136
data_agm098067136
_cell_length_a 10.55138
_cell_length_b 10.55138
_cell_length_c 6.54769
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 631.30191
_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 0.00000 0.00000 0.00000 1.00000
Cs2 Cs 0.00000 0.50000 0.00000 1.00000
Cs3 Cs 0.50000 0.00000 0.00000 1.00000
Cs4 Cs 0.50000 0.50000 0.00000 1.00000
Na1 Na 0.00000 0.00000 0.50000 1.00000
Tl1 Tl 0.17013 0.34026 0.50000 1.00000
Tl2 Tl 0.17013 0.82987 0.50000 1.00000
Tl3 Tl 0.66667 0.33333 0.50000 1.00000
Tl4 Tl 0.65974 0.82987 0.50000 1.00000
Tl5 Tl 0.34026 0.17013 0.50000 1.00000
Tl6 Tl 0.33333 0.66667 0.50000 1.00000
Tl7 Tl 0.82987 0.17013 0.50000 1.00000
Tl8 Tl 0.82987 0.65974 0.50000 1.00000
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