CsBaNpO6
Alexandria ALEXAlex-ID: agm005083253 · 空间群: P3m1 (#156)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_307_spg156
Ba2NpO5 Cs2BaNp3O12 CsO12 Cs2NpO6
2022-12-17 03:04:14.953284
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005083253).
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 agm005083253
data_agm005083253
_cell_length_a 6.13663
_cell_length_b 6.13650
_cell_length_c 4.88279
_cell_angle_alpha 90.00035
_cell_angle_beta 89.99923
_cell_angle_gamma 59.99922
_cell_volume 159.23792
_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
Cs1 Cs 0.66665 0.66666 0.25731 1.00000
Ba1 Ba 0.00001 0.99998 0.83163 1.00000
Np1 Np 0.33331 0.33334 0.55115 1.00000
O1 O 0.17163 0.17389 0.34666 1.00000
O2 O 0.48443 0.02754 0.77329 1.00000
O3 O 0.48792 0.48452 0.77328 1.00000
O4 O 0.02751 0.48799 0.77324 1.00000
O5 O 0.17386 0.65449 0.34664 1.00000
O6 O 0.65444 0.17165 0.34672 1.00000
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