Cs(H2Pb)4
Alexandria ALEXAlex-ID: agm098104652 · 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
AB4C8_876_spg1
Cs4Pb9 CsH10 Pb
2025-06-21 20:13:11
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098104652).
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 agm098104652
data_agm098104652
_cell_length_a 7.46424
_cell_length_b 6.81436
_cell_length_c 6.67883
_cell_angle_alpha 120.67641
_cell_angle_beta 97.12716
_cell_angle_gamma 89.71471
_cell_volume 289.23822
_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 0.47287 0.82131 0.76598 1.00000
H1 H 0.26119 0.02663 0.19603 1.00000
H2 H 0.73649 0.48022 0.60981 1.00000
H3 H 0.50186 0.69863 0.19060 1.00000
H4 H 0.41351 0.31374 0.76784 1.00000
H5 H 0.59657 0.75585 0.22664 1.00000
H6 H 0.50464 0.29325 0.72446 1.00000
H7 H 0.26615 0.54347 0.23124 1.00000
H8 H 0.74345 0.00874 0.62658 1.00000
Pb1 Pb 0.00742 0.01181 0.16280 1.00000
Pb2 Pb 0.98968 0.50890 0.66051 1.00000
Pb3 Pb 0.01051 0.51710 0.17143 1.00000
Pb4 Pb 0.99569 0.02035 0.66609 1.00000
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