Rb2UCuS5
Alexandria ALEXAlex-ID: agm005157645 · 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_219_spg36
Rb3CuS13 Rb2UCu3S5 RbUCuS3 Rb2US4
2023-01-19 13:53:06.667307
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005157645).
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 agm005157645
data_agm005157645
_cell_length_a 4.00425
_cell_length_b 10.08261
_cell_length_c 13.59137
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 101.45348
_cell_volume 537.80172
_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
Rb1 Rb 0.88032 0.76065 0.81832 1.00000
Rb2 Rb 0.11516 0.23031 0.68662 1.00000
Rb3 Rb 0.11968 0.23935 0.31832 1.00000
Rb4 Rb 0.88484 0.76969 0.18662 1.00000
U1 U 0.79433 0.58866 0.51533 1.00000
U2 U 0.20567 0.41134 0.01533 1.00000
Cu1 Cu 0.58479 0.16958 0.93401 1.00000
Cu2 Cu 0.41521 0.83042 0.43401 1.00000
S1 S 0.32845 0.65690 0.00527 1.00000
S2 S 0.70052 0.40104 0.88939 1.00000
S3 S 0.51340 0.02680 0.81198 1.00000
S4 S 0.29288 0.58575 0.63924 1.00000
S5 S 0.92150 0.84300 0.52382 1.00000
S6 S 0.67155 0.34310 0.50527 1.00000
S7 S 0.29948 0.59896 0.38939 1.00000
S8 S 0.48660 0.97320 0.31198 1.00000
S9 S 0.70712 0.41425 0.13924 1.00000
S10 S 0.07850 0.15700 0.02382 1.00000
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