Cs18P
Alexandria ALEXAlex-ID: agm066493154 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB18_24_spg166
Cs5P4 Cs
2025-01-15 13:38:47
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm066493154).
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 agm066493154
data_agm066493154
_cell_length_a 13.00168
_cell_length_b 13.00168
_cell_length_c 12.99279
_cell_angle_alpha 77.86666
_cell_angle_beta 102.13334
_cell_angle_gamma 102.16558
_cell_volume 2067.19824
_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 0.36560 0.30638 0.30683 1.00000
Cs2 Cs 0.69360 0.30640 0.63520 1.00000
Cs3 Cs 0.69362 0.63440 0.30683 1.00000
Cs4 Cs 0.63440 0.69362 0.69317 1.00000
Cs5 Cs 0.30640 0.69360 0.36480 1.00000
Cs6 Cs 0.30638 0.36560 0.69317 1.00000
Cs7 Cs 0.27236 0.02510 0.02497 1.00000
Cs8 Cs 0.02510 0.27236 0.97503 1.00000
Cs9 Cs 0.02502 0.97498 0.27249 1.00000
Cs10 Cs 0.72764 0.97490 0.97503 1.00000
Cs11 Cs 0.97490 0.72764 0.02497 1.00000
Cs12 Cs 0.97498 0.02502 0.72751 1.00000
Cs13 Cs 0.63962 0.02551 0.36091 1.00000
Cs14 Cs 0.02551 0.63962 0.63909 1.00000
Cs15 Cs 0.36091 0.63909 0.97456 1.00000
Cs16 Cs 0.36038 0.97449 0.63909 1.00000
Cs17 Cs 0.97449 0.36038 0.36091 1.00000
Cs18 Cs 0.63909 0.36091 0.02544 1.00000
P1 P 0.00000 0.00000 0.00000 1.00000
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