Ba2URhS5
Alexandria ALEXAlex-ID: agm005159592 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_211_spg36
Ba5(US4)3 BaS Rh17S15 Rh
2023-01-19 13:53:30.778920
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159592).
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 agm005159592
data_agm005159592
_cell_length_a 4.04941
_cell_length_b 9.11321
_cell_length_c 13.05763
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.83666
_cell_volume 469.82356
_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 0.88255 0.76511 0.84007 1.00000
Ba2 Ba 0.12330 0.24660 0.69645 1.00000
Ba3 Ba 0.11745 0.23489 0.34007 1.00000
Ba4 Ba 0.87670 0.75340 0.19645 1.00000
U1 U 0.81115 0.62230 0.52060 1.00000
U2 U 0.18885 0.37770 0.02060 1.00000
Rh1 Rh 0.56278 0.12557 0.92892 1.00000
Rh2 Rh 0.43722 0.87443 0.42892 1.00000
S1 S 0.33581 0.67162 0.01760 1.00000
S2 S 0.69493 0.38987 0.88367 1.00000
S3 S 0.50239 0.00479 0.76748 1.00000
S4 S 0.30667 0.61333 0.65970 1.00000
S5 S 0.95864 0.91728 0.50946 1.00000
S6 S 0.66419 0.32838 0.51760 1.00000
S7 S 0.30507 0.61013 0.38367 1.00000
S8 S 0.49761 0.99521 0.26748 1.00000
S9 S 0.69333 0.38667 0.15970 1.00000
S10 S 0.04136 0.08272 0.00946 1.00000
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