PaTl2Br7
Alexandria ALEXAlex-ID: agm005844367 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_302_spg15
PaTlBr6 TlBr
2023-07-25 15:13:27.045848
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005844367).
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 agm005844367
data_agm005844367
_cell_length_a 8.88099
_cell_length_b 10.14617
_cell_length_c 10.56521
_cell_angle_alpha 74.27468
_cell_angle_beta 65.14688
_cell_angle_gamma 64.04584
_cell_volume 772.28271
_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 0.88679 0.25000 0.75000 1.00000
Pa2 Pa 0.11321 0.75000 0.25000 1.00000
Tl1 Tl 0.64726 0.91103 0.69860 1.00000
Tl2 Tl 0.74311 0.41103 0.19860 1.00000
Tl3 Tl 0.25689 0.58897 0.80140 1.00000
Tl4 Tl 0.35274 0.08897 0.30140 1.00000
Br1 Br 0.65660 0.54227 0.79043 1.00000
Br2 Br 0.01069 0.04227 0.29043 1.00000
Br3 Br 0.25086 0.85252 0.97318 1.00000
Br4 Br 0.27037 0.15034 0.61120 1.00000
Br5 Br 0.56670 0.25000 0.75000 1.00000
Br6 Br 0.92344 0.35252 0.47318 1.00000
Br7 Br 0.03191 0.34966 0.88880 1.00000
Br8 Br 0.96809 0.65034 0.11120 1.00000
Br9 Br 0.07656 0.64748 0.52682 1.00000
Br10 Br 0.43330 0.75000 0.25000 1.00000
Br11 Br 0.72963 0.84966 0.38880 1.00000
Br12 Br 0.74914 0.14748 0.02682 1.00000
Br13 Br 0.98931 0.95773 0.70957 1.00000
Br14 Br 0.34340 0.45773 0.20957 1.00000
