RbS3I
Alexandria ALEXAlex-ID: agm005871925 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_8805_spg14
RbS6I RbI
2023-07-06 04:17:24.270644
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005871925).
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 agm005871925
data_agm005871925
_cell_length_a 9.72164
_cell_length_b 10.60281
_cell_length_c 16.64077
_cell_angle_alpha 29.91926
_cell_angle_beta 90.00011
_cell_angle_gamma 90.00018
_cell_volume 855.54395
_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 0.98255 0.46300 0.33497 1.00000
Rb2 Rb 0.01745 0.53700 0.66503 1.00000
Rb3 Rb 0.48255 0.53700 0.16503 1.00000
Rb4 Rb 0.51745 0.46300 0.83497 1.00000
S1 S 0.10269 0.18995 0.26723 1.00000
S2 S 0.89731 0.81005 0.73277 1.00000
S3 S 0.60269 0.81005 0.23277 1.00000
S4 S 0.39731 0.18995 0.76723 1.00000
S5 S 0.71129 0.78261 0.34588 1.00000
S6 S 0.28871 0.21739 0.65412 1.00000
S7 S 0.21129 0.21739 0.15412 1.00000
S8 S 0.78871 0.78261 0.84588 1.00000
S9 S 0.17418 0.52345 0.47622 1.00000
S10 S 0.82582 0.47655 0.52378 1.00000
S11 S 0.67418 0.47655 0.02378 1.00000
S12 S 0.32582 0.52345 0.97622 1.00000
I1 I 0.24900 0.98631 0.52692 1.00000
I2 I 0.75100 0.01369 0.47308 1.00000
I3 I 0.74900 0.01369 0.97308 1.00000
I4 I 0.25100 0.98631 0.02692 1.00000
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