Th3US4
Alexandria ALEXAlex-ID: agm006018499 · 空间群: P2/c (#13)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4_13_spg13
ThU4S5 ThS
2023-10-06 18:28:41.209061
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006018499).
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 agm006018499
data_agm006018499
_cell_length_a 6.88345
_cell_length_b 6.93420
_cell_length_c 8.12887
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 110.20616
_cell_volume 364.12146
_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
S1 S 0.99587 0.24595 0.62887 1.00000
S2 S 0.50040 0.24197 0.87897 1.00000
S3 S 0.49587 0.24595 0.37113 1.00000
S4 S 0.00040 0.24197 0.12103 1.00000
S5 S 0.99960 0.75803 0.87897 1.00000
S6 S 0.50413 0.75405 0.62887 1.00000
S7 S 0.49960 0.75803 0.12103 1.00000
S8 S 0.00413 0.75405 0.37113 1.00000
U1 U 0.75000 0.00000 0.87720 1.00000
U2 U 0.25000 0.00000 0.12280 1.00000
Th1 Th 0.75000 0.00000 0.37348 1.00000
Th2 Th 0.25000 0.00000 0.62652 1.00000
Th3 Th 0.75000 0.50000 0.62614 1.00000
Th4 Th 0.75000 0.50000 0.12369 1.00000
Th5 Th 0.25000 0.50000 0.37386 1.00000
Th6 Th 0.25000 0.50000 0.87631 1.00000
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