KPuGeHO6
Alexandria ALEXAlex-ID: agm006336906 · 空间群: P2_1 (#4)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCDE6_45_spg4
K2Pu2O7 PuO3 K2Ge8O17 H2O
2024-05-04 07:38:52.628096
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006336906).
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 agm006336906
data_agm006336906
_cell_length_a 7.11844
_cell_length_b 6.79493
_cell_length_c 6.76174
_cell_angle_alpha 78.07193
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 319.99857
_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 0.30507 0.72411 0.93175 1.00000
K2 K 0.80507 0.27589 0.06825 1.00000
Pu1 Pu 0.96862 0.63534 0.46987 1.00000
Pu2 Pu 0.46862 0.36466 0.53013 1.00000
Ge1 Ge 0.46862 0.86180 0.42325 1.00000
Ge2 Ge 0.96862 0.13820 0.57675 1.00000
H1 H 0.40962 0.12173 0.14886 1.00000
H2 H 0.90962 0.87827 0.85114 1.00000
O1 O 0.99213 0.63903 0.20139 1.00000
O2 O 0.49213 0.36097 0.79861 1.00000
O3 O 0.65085 0.68329 0.44284 1.00000
O4 O 0.15085 0.31671 0.55716 1.00000
O5 O 0.28957 0.68024 0.50093 1.00000
O6 O 0.78957 0.31976 0.49907 1.00000
O7 O 0.94714 0.62432 0.74143 1.00000
O8 O 0.44714 0.37568 0.25857 1.00000
O9 O 0.97617 0.97008 0.41273 1.00000
O10 O 0.47617 0.02992 0.58727 1.00000
O11 O 0.45321 0.98261 0.16056 1.00000
O12 O 0.95321 0.01739 0.83944 1.00000
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