Pu5(BeH)2
Alexandria ALEXAlex-ID: agm007148248 · 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
A2B2C5_1959_spg1
Pu2H5 PuBe13 Pu
2024-03-26 11:50:49
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007148248).
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}
}
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# CIF generated by HEAS from Alexandria entry agm007148248
data_agm007148248
_cell_length_a 3.62847
_cell_length_b 6.10697
_cell_length_c 13.48107
_cell_angle_alpha 92.10671
_cell_angle_beta 111.15913
_cell_angle_gamma 106.94339
_cell_volume 263.09871
_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 0.17701 0.28547 0.42065 1.00000
Pu2 Pu 0.65616 0.06447 0.48506 1.00000
Pu3 Pu 0.08501 0.72266 0.92293 1.00000
Pu4 Pu 0.77432 0.73876 0.05641 1.00000
Pu5 Pu 0.27214 0.83029 0.66476 1.00000
Pu6 Pu 0.63287 0.37209 0.73333 1.00000
Pu7 Pu 0.45284 0.30979 0.02472 1.00000
Pu8 Pu 0.82032 0.07779 0.23874 1.00000
Pu9 Pu 0.54433 0.59097 0.58270 1.00000
Pu10 Pu 0.39596 0.33374 0.19930 1.00000
Be1 Be 0.09226 0.08252 0.81141 1.00000
Be2 Be 0.21763 0.71892 0.28472 1.00000
Be3 Be 0.86122 0.69770 0.39999 1.00000
Be4 Be 0.67722 0.05519 0.88550 1.00000
H1 H 0.37484 0.71438 0.18363 1.00000
H2 H 0.68266 0.44148 0.36949 1.00000
H3 H 0.94596 0.10445 0.69145 1.00000
H4 H 0.35502 0.61726 0.80152 1.00000
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