Ta3(Se4Br3)2
Alexandria ALEXAlex-ID: agm003242558 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B6C8_8_spg2
Ta3(Se4Br3)2
2021-12-26 21:22:44.005341
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003242558).
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 agm003242558
data_agm003242558
_cell_length_a 7.98897
_cell_length_b 11.44650
_cell_length_c 12.99749
_cell_angle_alpha 71.45712
_cell_angle_beta 87.56580
_cell_angle_gamma 89.36186
_cell_volume 1125.84199
_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
Ta1 Ta 0.34597 0.50341 0.24689 1.00000
Ta2 Ta 0.65403 0.49659 0.75311 1.00000
Ta3 Ta 0.99906 0.00076 0.12459 1.00000
Ta4 Ta 0.00094 0.99924 0.87541 1.00000
Ta5 Ta 0.99934 0.00047 0.37651 1.00000
Ta6 Ta 0.00066 0.99953 0.62349 1.00000
Se1 Se 0.77583 0.89371 0.29368 1.00000
Se2 Se 0.22417 0.10629 0.70632 1.00000
Se3 Se 0.21352 0.88775 0.26842 1.00000
Se4 Se 0.78648 0.11225 0.73158 1.00000
Se5 Se 0.21933 0.10968 0.22160 1.00000
Se6 Se 0.78067 0.89032 0.77840 1.00000
Se7 Se 0.96618 0.80492 0.05645 1.00000
Se8 Se 0.03382 0.19508 0.94355 1.00000
Se9 Se 0.74405 0.95128 0.01951 1.00000
Se10 Se 0.25595 0.04872 0.98049 1.00000
Se11 Se 0.25501 0.94689 0.50739 1.00000
Se12 Se 0.74499 0.05311 0.49261 1.00000
Se13 Se 0.02708 0.80373 0.55385 1.00000
Se14 Se 0.21938 0.88808 0.78293 1.00000
Se15 Se 0.97292 0.19627 0.44615 1.00000
Se16 Se 0.78062 0.11192 0.21707 1.00000
Br1 Br 0.86287 0.59597 0.84486 1.00000
Br2 Br 0.13713 0.40403 0.15514 1.00000
Br3 Br 0.41398 0.57518 0.84068 1.00000
Br4 Br 0.66106 0.69535 0.59054 1.00000
Br5 Br 0.54207 0.59831 0.34198 1.00000
Br6 Br 0.45793 0.40169 0.65802 1.00000
Br7 Br 0.09807 0.58623 0.33287 1.00000
Br8 Br 0.90193 0.41377 0.66713 1.00000
Br9 Br 0.34113 0.69887 0.08219 1.00000
Br10 Br 0.65887 0.30113 0.91781 1.00000
Br11 Br 0.33894 0.30465 0.40946 1.00000
Br12 Br 0.58602 0.42482 0.15932 1.00000
