Ba4NaTl
Alexandria ALEXAlex-ID: agm005809016 · Space group: P4/mmm (#123)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_506_spg123
Ba2NaTl Ba
2023-08-05 02:24:58.528685
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005809016).
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 agm005809016
data_agm005809016
_cell_length_a 4.35472
_cell_length_b 4.35472
_cell_length_c 16.38553
_cell_angle_alpha 89.98655
_cell_angle_beta 89.98655
_cell_angle_gamma 90.00000
_cell_volume 310.72785
_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 0.49999 0.49999 0.83763 1.00000
Ba2 Ba 0.50001 0.50001 0.16237 1.00000
Ba3 Ba 0.00001 0.00001 0.62293 1.00000
Ba4 Ba 0.99999 0.99999 0.37707 1.00000
Na1 Na 0.00000 0.00000 0.00000 1.00000
Tl1 Tl 0.50000 0.50000 0.50000 1.00000
