U2Pa3S8
Alexandria ALEXAlex-ID: agm005641276 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C8_146_spg65
U2S3 Pa2S3 PaS2
2023-06-18 19:25:24.762271
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005641276).
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 agm005641276
data_agm005641276
_cell_length_a 4.71965
_cell_length_b 9.30015
_cell_length_c 8.07222
_cell_angle_alpha 125.15775
_cell_angle_beta 89.99998
_cell_angle_gamma 90.00000
_cell_volume 289.67956
_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
U1 U 0.50000 0.26651 0.53288 1.00000
U2 U 0.50000 0.73349 0.46712 1.00000
Pa1 Pa 0.50000 0.00000 0.00000 1.00000
Pa2 Pa 0.00000 0.26856 0.99996 1.00000
Pa3 Pa 1.00000 0.73144 0.00004 1.00000
S1 S 0.00000 0.62681 0.25376 1.00000
S2 S 1.00000 0.37319 0.74624 1.00000
S3 S 1.00000 0.11884 0.23769 1.00000
S4 S 0.00000 0.88116 0.76231 1.00000
S5 S 0.50000 0.63669 0.75616 1.00000
S6 S 0.50000 0.11946 0.75607 1.00000
S7 S 0.50000 0.88054 0.24393 1.00000
S8 S 0.50000 0.36331 0.24384 1.00000
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