Pu2BrNO
Alexandria ALEXAlex-ID: agm020038801 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD2_1663_spg12
PuBrO PuN
2024-10-24 15:38:42.709194
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020038801).
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 agm020038801
data_agm020038801
_cell_length_a 6.68548
_cell_length_b 6.68548
_cell_length_c 9.84538
_cell_angle_alpha 56.92291
_cell_angle_beta 56.92291
_cell_angle_gamma 33.96134
_cell_volume 201.87032
_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 0.45274 0.45274 0.29539 1.00000
Pu2 Pu 0.54726 0.54726 0.70461 1.00000
Pu3 Pu 0.83478 0.83478 0.05732 1.00000
Pu4 Pu 0.16522 0.16522 0.94268 1.00000
Br1 Br 0.82907 0.82907 0.61465 1.00000
Br2 Br 0.17093 0.17093 0.38535 1.00000
N1 N 0.35209 0.35209 0.92578 1.00000
N2 N 0.64791 0.64791 0.07422 1.00000
O1 O 0.04817 0.04817 0.81901 1.00000
O2 O 0.95183 0.95183 0.18099 1.00000
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