Pa8H4W
Alexandria ALEXAlex-ID: agm098074698 · 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_2115_spg8
Pa PaH3 W
2025-06-16 01:55:57
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098074698).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm098074698
data_agm098074698
_cell_length_a 3.24512
_cell_length_b 8.35635
_cell_length_c 9.24254
_cell_angle_alpha 67.27692
_cell_angle_beta 90.34611
_cell_angle_gamma 89.09681
_cell_volume 231.13158
_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
Pa1 Pa 0.68331 0.08995 0.30119 1.00000
Pa2 Pa 0.18132 0.42966 0.14043 1.00000
Pa3 Pa 0.17494 0.71947 0.59522 1.00000
Pa4 Pa 0.12624 0.12987 0.64972 1.00000
Pa5 Pa 0.96569 0.78027 0.23337 1.00000
Pa6 Pa 0.60713 0.45110 0.43857 1.00000
Pa7 Pa 0.66476 0.39301 0.85258 1.00000
Pa8 Pa 0.65392 0.80111 0.90797 1.00000
H1 H 0.72611 0.09869 0.87464 1.00000
H2 H 0.15990 0.60686 0.87309 1.00000
H3 H 0.13729 0.41877 0.64527 1.00000
H4 H 0.18921 0.00230 0.48258 1.00000
W1 W 0.23017 0.07892 0.00537 1.00000
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