RbCe2HgSe5
Alexandria ALEXAlex-ID: agm005176464 · 空间群: I4/mcm (#140)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_389_spg140
Rb2(CeSe2)3 CeSe2 HgSe
2023-01-19 13:51:55.480452
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005176464).
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 agm005176464
data_agm005176464
_cell_length_a 8.20744
_cell_length_b 8.20744
_cell_length_c 9.71325
_cell_angle_alpha 114.99171
_cell_angle_beta 114.99171
_cell_angle_gamma 90.00000
_cell_volume 524.67335
_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 0.25000 0.25000 0.50000 1.00000
Rb2 Rb 0.75000 0.75000 0.50000 1.00000
Ce1 Ce 0.16004 0.33996 0.00000 1.00000
Ce2 Ce 0.66004 0.16004 0.00000 1.00000
Ce3 Ce 0.33996 0.83996 1.00000 1.00000
Ce4 Ce 0.83996 0.66004 0.00000 1.00000
Hg1 Hg 0.25000 0.75000 0.50000 1.00000
Hg2 Hg 0.75000 0.25000 0.50000 1.00000
Se1 Se 0.97062 0.47062 0.23479 1.00000
Se2 Se 0.73583 0.23583 0.76521 1.00000
Se3 Se 0.02938 0.52938 0.76521 1.00000
Se4 Se 0.23583 0.02938 0.76521 1.00000
Se5 Se 0.52938 0.73583 0.76521 1.00000
Se6 Se 0.76417 0.97062 0.23479 1.00000
Se7 Se 0.47062 0.26417 0.23479 1.00000
Se8 Se 0.26417 0.76417 0.23479 1.00000
Se9 Se 0.50000 0.50000 0.00000 1.00000
Se10 Se 0.00000 0.00000 0.00000 1.00000
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