TlBi3N
Alexandria ALEXAlex-ID: agm005916092 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_5702_spg2
Tl2Bi BiN Bi
2023-07-05 09:11:48.962826
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005916092).
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
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# CIF generated by HEAS from Alexandria entry agm005916092
data_agm005916092
_cell_length_a 5.29359
_cell_length_b 5.85666
_cell_length_c 18.69120
_cell_angle_alpha 139.30451
_cell_angle_beta 66.49452
_cell_angle_gamma 87.91949
_cell_volume 285.54204
_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
Tl1 Tl 0.06697 0.64095 0.62780 1.00000
Tl2 Tl 0.34884 0.64804 0.42150 1.00000
Bi1 Bi 0.25496 0.02203 0.15490 1.00000
Bi2 Bi 0.15438 0.26592 0.89551 1.00000
Bi3 Bi 0.43003 0.21720 0.69140 1.00000
Bi4 Bi 0.73548 0.42398 0.14658 1.00000
Bi5 Bi 0.95270 0.13272 0.37496 1.00000
Bi6 Bi 0.63137 0.86443 0.90738 1.00000
N1 N 0.52732 0.31495 0.93379 1.00000
N2 N 0.73862 0.96890 0.11858 1.00000
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