Pu5(ScH)2
Alexandria ALEXAlex-ID: agm007159346 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_296_spg12
ScH2 Pu Sc
2024-03-05 14:48:41.522789
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007159346).
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 agm007159346
data_agm007159346
_cell_length_a 5.49383
_cell_length_b 5.64337
_cell_length_c 6.05547
_cell_angle_alpha 119.75833
_cell_angle_beta 77.72397
_cell_angle_gamma 96.61570
_cell_volume 159.24698
_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 0.25674 0.32615 0.88217 1.00000
Pu2 Pu 0.74326 0.67385 0.11783 1.00000
Pu3 Pu 0.87237 0.29550 0.65263 1.00000
Pu4 Pu 0.12763 0.70450 0.34737 1.00000
Pu5 Pu 0.00000 0.00000 0.00000 1.00000
Sc1 Sc 0.44750 0.20796 0.29158 1.00000
Sc2 Sc 0.55250 0.79204 0.70842 1.00000
H1 H 0.23041 0.54906 0.63396 1.00000
H2 H 0.76959 0.45094 0.36604 1.00000
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