Ba(Na3Tl2)2
Alexandria ALEXAlex-ID: agm003662317 · Space group: I-42m (#121)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C6_181_spg121
Na5Tl2 BaTl2 Na
2022-04-08 11:56:33.176917
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003662317).
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 agm003662317
data_agm003662317
_cell_length_a 8.39436
_cell_length_b 8.39436
_cell_length_c 8.39436
_cell_angle_alpha 84.13853
_cell_angle_beta 123.43989
_cell_angle_gamma 123.43989
_cell_volume 394.25711
_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
Ba1 Ba 0.00000 0.00000 0.00000 1.00000
Na1 Na 1.00000 0.90064 0.51259 1.00000
Na2 Na 1.00000 0.51259 0.90064 1.00000
Na3 Na 0.61195 0.09936 0.09936 1.00000
Na4 Na 0.50000 0.00000 0.50000 1.00000
Na5 Na 0.38805 0.48741 0.48741 1.00000
Na6 Na 0.50000 0.50000 0.00000 1.00000
Tl1 Tl 0.00000 0.26246 0.58352 1.00000
Tl2 Tl 0.67894 0.41648 0.41648 1.00000
Tl3 Tl 0.00000 0.58352 0.26246 1.00000
Tl4 Tl 0.32106 0.73754 0.73754 1.00000
Get direct link