Pa(Tl2Br5)2
Alexandria ALEXAlex-ID: agm005995437 · 空间群: I4/m (#87)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C10_7_spg87
PaTlBr6 TlBr2 TlBr
2023-08-08 03:58:32.440297
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005995437).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005995437
data_agm005995437
_cell_length_a 7.69639
_cell_length_b 9.21805
_cell_length_c 9.21805
_cell_angle_alpha 79.96349
_cell_angle_beta 65.32546
_cell_angle_gamma 65.32546
_cell_volume 540.00795
_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 0.40655 0.78693 0.39998 1.00000
Tl2 Tl 0.80652 0.60002 0.78693 1.00000
Tl3 Tl 0.19348 0.39998 0.21307 1.00000
Tl4 Tl 0.59345 0.21307 0.60002 1.00000
Br1 Br 0.25000 0.50000 0.50000 1.00000
Br2 Br 0.68140 0.27438 0.92662 1.00000
Br3 Br 0.04422 0.07338 0.27438 1.00000
Br4 Br 0.39198 0.92662 0.72562 1.00000
Br5 Br 0.88240 0.72562 0.07338 1.00000
Br6 Br 0.31860 0.72562 0.07338 1.00000
Br7 Br 0.75000 0.50000 0.50000 1.00000
Br8 Br 0.11760 0.27438 0.92662 1.00000
Br9 Br 0.60802 0.07338 0.27438 1.00000
Br10 Br 0.95578 0.92662 0.72562 1.00000
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