NaTlBr3
Alexandria ALEXAlex-ID: agm005803469 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_5069_spg15
NaTl5Br7 Br NaBr
2023-07-07 19:59:41.494116
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005803469).
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 agm005803469
data_agm005803469
_cell_length_a 8.24193
_cell_length_b 8.27462
_cell_length_c 12.80301
_cell_angle_alpha 112.15884
_cell_angle_beta 90.00000
_cell_angle_gamma 119.86938
_cell_volume 681.79019
_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
Na1 Na 0.95050 0.72704 0.85605 1.00000
Na2 Na 0.22346 0.27296 0.64395 1.00000
Na3 Na 0.04950 0.27296 0.14395 1.00000
Na4 Na 0.77654 0.72704 0.35605 1.00000
Tl1 Tl 0.00000 0.50000 0.50000 1.00000
Tl2 Tl 0.50000 0.50000 0.00000 1.00000
Tl3 Tl 0.30670 1.00000 0.25000 1.00000
Tl4 Tl 0.69330 0.00000 0.75000 1.00000
Br1 Br 0.13691 0.37587 0.89219 1.00000
Br2 Br 0.76105 0.62413 0.60781 1.00000
Br3 Br 0.86309 0.62413 0.10781 1.00000
Br4 Br 0.23895 0.37587 0.39219 1.00000
Br5 Br 0.23737 0.67853 0.71478 1.00000
Br6 Br 0.55884 0.32147 0.78522 1.00000
Br7 Br 0.76263 0.32147 0.28522 1.00000
Br8 Br 0.44116 0.67853 0.21478 1.00000
Br9 Br 0.70041 0.87931 0.96994 1.00000
Br10 Br 0.82110 0.12069 0.53006 1.00000
Br11 Br 0.17890 0.87931 0.46994 1.00000
Br12 Br 0.29959 0.12069 0.03006 1.00000
