Cs2(PH3)3
Alexandria ALEXAlex-ID: agm006201446 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C9_1567_spg1
CsPH4 PH3 CsPH2
2024-02-23 03:46:14
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006201446).
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 agm006201446
data_agm006201446
_cell_length_a 5.62812
_cell_length_b 6.77148
_cell_length_c 10.73680
_cell_angle_alpha 46.05949
_cell_angle_beta 72.80288
_cell_angle_gamma 68.15929
_cell_volume 273.05975
_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 0.38038 0.99067 0.25245 1.00000
Cs2 Cs 0.64705 0.94044 0.82732 1.00000
P1 P 0.32268 0.64139 0.72747 1.00000
P2 P 0.02517 0.81650 0.11305 1.00000
P3 P 0.68623 0.27930 0.37184 1.00000
H1 H 0.57028 0.47735 0.80004 1.00000
H2 H 0.02256 0.07446 0.93518 1.00000
H3 H 0.08704 0.46727 0.57775 1.00000
H4 H 0.12871 0.65049 0.06265 1.00000
H5 H 0.05745 0.47449 0.51013 1.00000
H6 H 0.81383 0.26210 0.24224 1.00000
H7 H 0.46265 0.48580 0.27057 1.00000
H8 H 0.57507 0.04503 0.46367 1.00000
H9 H 0.22090 0.39472 0.84566 1.00000
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