PaAg2H7
Alexandria ALEXAlex-ID: agm006200569 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C7_870_spg1
PaH4 H2 Ag
2023-10-15 11:54:05
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006200569).
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 agm006200569
data_agm006200569
_cell_length_a 5.60173
_cell_length_b 6.83290
_cell_length_c 4.05688
_cell_angle_alpha 107.71029
_cell_angle_beta 42.17339
_cell_angle_gamma 114.20229
_cell_volume 95.08884
_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
H1 H 0.08446 0.76260 0.03753 1.00000
H2 H 0.72824 0.04897 0.03641 1.00000
H3 H 0.44208 0.40512 0.78204 1.00000
H4 H 0.86340 0.25135 0.51614 1.00000
H5 H 0.52961 0.56055 0.37159 1.00000
H6 H 0.37518 0.25134 0.37038 1.00000
H7 H 0.01740 0.56013 0.51677 1.00000
Pa1 Pa 0.94888 0.40576 0.01152 1.00000
Ag1 Ag 0.42358 0.00991 0.91289 1.00000
Ag2 Ag 0.81958 0.80166 0.91289 1.00000
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