K2H12PdPb3
Alexandria ALEXAlex-ID: agm095017638 · 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
AB2C3D12_689_spg1
K2H6Pd H6Pb Pb
2025-05-26 13:12:34
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm095017638).
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 agm095017638
data_agm095017638
_cell_length_a 8.11662
_cell_length_b 7.25860
_cell_length_c 7.02523
_cell_angle_alpha 58.84202
_cell_angle_beta 57.82170
_cell_angle_gamma 62.11725
_cell_volume 289.04371
_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
K1 K 0.40144 0.24881 0.46465 1.00000
K2 K 0.74805 0.52460 0.55508 1.00000
H1 H 0.82566 0.82217 0.02586 1.00000
H2 H 0.02783 0.18152 0.92758 1.00000
H3 H 0.16341 0.81790 0.97777 1.00000
H4 H 0.73345 0.20173 0.98604 1.00000
H5 H 0.01439 0.08799 0.69294 1.00000
H6 H 0.82611 0.93000 0.28269 1.00000
H7 H 0.11258 0.38639 0.28118 1.00000
H8 H 0.82782 0.74726 0.69042 1.00000
H9 H 0.44791 0.89233 0.42162 1.00000
H10 H 0.74383 0.18948 0.49663 1.00000
H11 H 0.44828 0.48134 0.97138 1.00000
H12 H 0.55775 0.59726 0.24954 1.00000
Pd1 Pd 0.93318 0.99901 0.98387 1.00000
Pb1 Pb 0.49512 0.91393 0.11260 1.00000
Pb2 Pb 0.21113 0.52219 0.93794 1.00000
Pb3 Pb 0.98205 0.95609 0.44219 1.00000
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