Cs2Na7Tl12
Alexandria ALEXAlex-ID: agm005674582 · Space group: P-3 (#147)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B7C12_23_spg147
NaTl2 Cs6Na4Tl13 NaTl
2023-06-22 09:23:43.528991
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005674582).
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 agm005674582
data_agm005674582
_cell_length_a 3.59262
_cell_length_b 14.76202
_cell_length_c 14.76210
_cell_angle_alpha 120.00012
_cell_angle_beta 89.99992
_cell_angle_gamma 90.00002
_cell_volume 678.00836
_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 0.22721 0.33333 0.66667 1.00000
Cs2 Cs 0.77279 0.66667 0.33333 1.00000
Na1 Na 0.50000 0.00000 0.00000 1.00000
Na2 Na 0.45370 0.87044 0.26553 1.00000
Na3 Na 0.45370 0.39510 0.12956 1.00000
Na4 Na 0.45370 0.73447 0.60490 1.00000
Na5 Na 0.54630 0.12956 0.73447 1.00000
Na6 Na 0.54630 0.60490 0.87044 1.00000
Na7 Na 0.54630 0.26553 0.39510 1.00000
Tl1 Tl 0.22396 0.60688 0.07992 1.00000
Tl2 Tl 0.22396 0.47304 0.39312 1.00000
Tl3 Tl 0.22396 0.92008 0.52696 1.00000
Tl4 Tl 0.77604 0.39312 0.92008 1.00000
Tl5 Tl 0.77604 0.52696 0.60688 1.00000
Tl6 Tl 0.77604 0.07992 0.47304 1.00000
Tl7 Tl 0.01214 0.04778 0.23916 1.00000
Tl8 Tl 0.01214 0.19137 0.95221 1.00000
Tl9 Tl 0.01214 0.76084 0.80863 1.00000
Tl10 Tl 0.98786 0.95222 0.76084 1.00000
Tl11 Tl 0.98786 0.80863 0.04779 1.00000
Tl12 Tl 0.98786 0.23916 0.19137 1.00000
