BaPaS3Cl
Alexandria ALEXAlex-ID: agm005028892 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3_796_spg63
Ba(PaS3)2 BaCl2
2022-07-26 15:55:04.354360
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005028892).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005028892
data_agm005028892
_cell_length_a 7.82273
_cell_length_b 4.29334
_cell_length_c 14.65956
_cell_angle_alpha 81.57963
_cell_angle_beta 85.39858
_cell_angle_gamma 56.78066
_cell_volume 407.45019
_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
Ba1 Ba 0.25000 0.30613 0.38774 1.00000
Ba2 Ba 0.75000 0.69387 0.61226 1.00000
Pa1 Pa 0.75000 0.03382 0.93236 1.00000
Pa2 Pa 0.25000 0.96618 0.06764 1.00000
S1 S 0.49885 0.79398 0.91402 1.00000
S2 S 0.00115 0.29200 0.91402 1.00000
S3 S 0.75000 0.12271 0.75458 1.00000
S4 S 0.50115 0.20602 0.08598 1.00000
S5 S 0.99885 0.70800 0.08598 1.00000
S6 S 0.25000 0.87729 0.24542 1.00000
Cl1 Cl 0.25000 0.72400 0.55200 1.00000
Cl2 Cl 0.75000 0.27600 0.44800 1.00000
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