Pa(S4Br)2
Alexandria ALEXAlex-ID: agm005918436 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C8_2173_spg2
PaS4 PaBr5 PaS18
2023-10-20 13:11:24
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005918436).
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 agm005918436
data_agm005918436
_cell_length_a 5.61966
_cell_length_b 7.30198
_cell_length_c 10.27367
_cell_angle_alpha 69.75786
_cell_angle_beta 105.11117
_cell_angle_gamma 120.77702
_cell_volume 337.99841
_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
S1 S 0.98814 0.78329 0.28273 1.00000
S2 S 0.01006 0.06903 0.26937 1.00000
S3 S 0.01186 0.21671 0.71727 1.00000
S4 S 0.29753 0.45373 0.96882 1.00000
S5 S 0.98994 0.93097 0.73063 1.00000
S6 S 0.57330 0.08729 0.90207 1.00000
S7 S 0.42670 0.91271 0.09793 1.00000
S8 S 0.70247 0.54627 0.03118 1.00000
Br1 Br 0.43668 0.30133 0.36227 1.00000
Br2 Br 0.56332 0.69867 0.63773 1.00000
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