Pu6H7C
Alexandria ALEXAlex-ID: agm005583464 · 空间群: R3 (#146)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C7_13_spg146
Pu2H5 Pu Pu3C2
2023-06-08 22:13:10.516188
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005583464).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005583464
data_agm005583464
_cell_length_a 6.94643
_cell_length_b 6.94643
_cell_length_c 6.28396
_cell_angle_alpha 56.44681
_cell_angle_beta 56.44681
_cell_angle_gamma 60.00000
_cell_volume 202.16114
_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
Pu1 Pu 0.76763 0.08246 0.76158 1.00000
Pu2 Pu 0.61606 0.24261 0.24978 1.00000
Pu3 Pu 0.89155 0.61606 0.24978 1.00000
Pu4 Pu 0.08246 0.38833 0.76158 1.00000
Pu5 Pu 0.38833 0.76763 0.76158 1.00000
Pu6 Pu 0.24261 0.89155 0.24978 1.00000
H1 H 0.94243 0.25094 0.26145 1.00000
H2 H 0.43624 0.08143 0.75085 1.00000
H3 H 0.73148 0.43624 0.75085 1.00000
H4 H 0.66174 0.66174 0.01478 1.00000
H5 H 0.25094 0.54518 0.26145 1.00000
H6 H 0.54518 0.94243 0.26145 1.00000
H7 H 0.08143 0.73148 0.75085 1.00000
C1 C 0.99744 0.99744 0.00769 1.00000
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