Cs5NaTl6
Alexandria ALEXAlex-ID: agm006136202 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_179_spg12
Cs6Na4Tl13 Cs CsTl
2023-09-02 09:53:49.359302
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006136202).
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 agm006136202
data_agm006136202
_cell_length_a 8.62213
_cell_length_b 9.51999
_cell_length_c 10.53701
_cell_angle_alpha 63.14460
_cell_angle_beta 75.15409
_cell_angle_gamma 55.44576
_cell_volume 635.50201
_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 0.50000 0.27766 0.44469 1.00000
Cs2 Cs 1.00000 0.65817 0.68367 1.00000
Cs3 Cs 0.00000 0.34183 0.31633 1.00000
Cs4 Cs 0.50000 0.50000 0.00000 1.00000
Cs5 Cs 0.50000 0.72234 0.55531 1.00000
Na1 Na 0.00000 0.00000 0.00000 1.00000
Tl1 Tl 0.72045 0.78969 1.00000 1.00000
Tl2 Tl 0.63385 0.98845 0.20152 1.00000
Tl3 Tl 0.36615 0.81004 0.20152 1.00000
Tl4 Tl 0.36615 0.01155 0.79848 1.00000
Tl5 Tl 0.63385 0.18996 0.79848 1.00000
Tl6 Tl 0.27955 0.21031 0.00000 1.00000
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