Pa(TlBr2)3
Alexandria ALEXAlex-ID: agm003580932 · Space group: Fmmm (#69)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_365_spg69
Pa(TlBr3)2 Tl
2022-03-28 03:43:55.970558
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003580932).
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 agm003580932
data_agm003580932
_cell_length_a 7.56214
_cell_length_b 7.56214
_cell_length_c 8.98153
_cell_angle_alpha 107.56898
_cell_angle_beta 107.56898
_cell_angle_gamma 106.43803
_cell_volume 425.44304
_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
Pa1 Pa 0.00000 0.00000 0.00000 1.00000
Tl1 Tl 0.75000 0.25000 0.50000 1.00000
Tl2 Tl 0.50000 0.50000 0.00000 1.00000
Tl3 Tl 0.25000 0.75000 0.50000 1.00000
Br1 Br 0.64822 0.64822 0.73457 1.00000
Br2 Br 0.91365 0.91365 0.26543 1.00000
Br3 Br 0.08635 0.08635 0.73457 1.00000
Br4 Br 0.35178 0.35178 0.26543 1.00000
Br5 Br 0.76871 0.23129 0.00000 1.00000
Br6 Br 0.23129 0.76871 0.00000 1.00000
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