Cs5Au2ClF
Alexandria ALEXAlex-ID: agm005152129 · 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_337_spg36
Cs5Au4 CsCl Cs2Au CsF
2023-01-21 01:01:21.753317
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005152129).
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 agm005152129
data_agm005152129
_cell_length_a 5.11776
_cell_length_b 10.90105
_cell_length_c 15.36960
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.57613
_cell_volume 833.49574
_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 0.35014 0.70029 0.01008 1.00000
Cs2 Cs 0.67030 0.34060 0.87036 1.00000
Cs3 Cs 0.48862 0.97724 0.77002 1.00000
Cs4 Cs 0.29056 0.58111 0.67870 1.00000
Cs5 Cs 0.97585 0.95169 0.51144 1.00000
Cs6 Cs 0.64986 0.29971 0.51008 1.00000
Cs7 Cs 0.32970 0.65940 0.37036 1.00000
Cs8 Cs 0.51138 0.02276 0.27002 1.00000
Cs9 Cs 0.70944 0.41889 0.17870 1.00000
Cs10 Cs 0.02415 0.04831 0.01144 1.00000
Au1 Au 0.86189 0.72377 0.83364 1.00000
Au2 Au 0.11172 0.22344 0.68712 1.00000
Au3 Au 0.13811 0.27623 0.33364 1.00000
Au4 Au 0.88828 0.77656 0.18712 1.00000
Cl1 Cl 0.81138 0.62276 0.52592 1.00000
Cl2 Cl 0.18862 0.37724 0.02592 1.00000
F1 F 0.54117 0.08234 0.93669 1.00000
F2 F 0.45883 0.91766 0.43669 1.00000
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