Cs6P2H
Alexandria ALEXAlex-ID: agm006574541 · 空间群: Fm-3m (#225)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_716_spg12
Cs5P4 Cs CsH
2025-01-14 17:47:11
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006574541).
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 agm006574541
data_agm006574541
_cell_length_a 8.02789
_cell_length_b 8.02789
_cell_length_c 8.02789
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 365.83895
_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 0.25123 0.25123 0.74877 1.00000
Cs2 Cs 0.25123 0.74877 0.25123 1.00000
Cs3 Cs 0.74877 0.25123 0.74877 1.00000
Cs4 Cs 0.74877 0.25123 0.25123 1.00000
Cs5 Cs 0.25123 0.74877 0.74877 1.00000
Cs6 Cs 0.74877 0.74877 0.25123 1.00000
P1 P 0.25000 0.25000 0.25000 1.00000
P2 P 0.75000 0.75000 0.75000 1.00000
H1 H 0.50000 0.50000 0.50000 1.00000
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