RbHgI3
Alexandria ALEXAlex-ID: agm078994370 · 空间群: P3_221 (#154)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_70_spg5
Rb2HgI4 HgI2
2025-01-10 03:13:33
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm078994370).
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 agm078994370
data_agm078994370
_cell_length_a 7.99528
_cell_length_b 7.99533
_cell_length_c 13.95029
_cell_angle_alpha 89.69369
_cell_angle_beta 90.30633
_cell_angle_gamma 119.88548
_cell_volume 773.17140
_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 0.00072 0.41375 0.83306 1.00000
Rb2 Rb 0.41375 0.00072 0.16694 1.00000
Rb3 Rb 0.59305 0.59305 0.50000 1.00000
Hg1 Hg 0.00026 0.53018 0.33274 1.00000
Hg2 Hg 0.53018 0.00027 0.66726 1.00000
Hg3 Hg 0.47295 0.47295 1.00000 1.00000
I1 I 0.20371 0.67677 0.59818 1.00000
I2 I 0.47496 0.80073 0.93178 1.00000
I3 I 0.32404 0.52542 0.26546 1.00000
I4 I 0.52541 0.32404 0.73454 1.00000
I5 I 0.67677 0.20371 0.40182 1.00000
I6 I 0.80073 0.47496 0.06822 1.00000
I7 I 0.00133 0.87618 0.33188 1.00000
I8 I 0.87618 0.00134 0.66812 1.00000
I9 I 0.12796 0.12796 1.00000 1.00000
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