Cs4Rb5Hg3
Alexandria ALEXAlex-ID: agm005693232 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C5_166_spg12
CsRbHg Cs2Hg Rb
2023-07-01 11:35:32.880452
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005693232).
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 agm005693232
data_agm005693232
_cell_length_a 12.01035
_cell_length_b 12.01035
_cell_length_c 10.92263
_cell_angle_alpha 70.00300
_cell_angle_beta 70.00300
_cell_angle_gamma 35.10113
_cell_volume 845.70950
_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
Cs1 Cs 0.87169 0.87169 0.98133 1.00000
Cs2 Cs 0.81411 0.81411 0.46095 1.00000
Cs3 Cs 0.18589 0.18589 0.53905 1.00000
Cs4 Cs 0.12831 0.12831 0.01867 1.00000
Rb1 Rb 0.44134 0.44134 0.22358 1.00000
Rb2 Rb 0.00000 0.00000 0.50000 1.00000
Rb3 Rb 0.33761 0.33761 0.76193 1.00000
Rb4 Rb 0.66239 0.66239 0.23807 1.00000
Rb5 Rb 0.55866 0.55866 0.77642 1.00000
Hg1 Hg 0.71985 0.71985 0.83487 1.00000
Hg2 Hg 0.50000 0.50000 0.50000 1.00000
Hg3 Hg 0.28015 0.28015 0.16513 1.00000
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