NpAg(BO3)2
Alexandria ALEXAlex-ID: agm004944584 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_485_spg15
NpO3 Ag B2O3
2022-07-17 21:12:44.348615
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004944584).
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 agm004944584
data_agm004944584
_cell_length_a 6.35765
_cell_length_b 6.35765
_cell_length_c 7.13711
_cell_angle_alpha 108.51257
_cell_angle_beta 108.51257
_cell_angle_gamma 90.81711
_cell_volume 257.26425
_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
Np1 Np 0.57775 0.42225 0.25000 1.00000
Np2 Np 0.42225 0.57775 0.75000 1.00000
Ag1 Ag 0.07344 0.92656 0.25000 1.00000
Ag2 Ag 0.92656 0.07344 0.75000 1.00000
B1 B 0.39658 0.10773 0.72333 1.00000
B2 B 0.89227 0.60342 0.77667 1.00000
B3 B 0.60342 0.89227 0.27667 1.00000
B4 B 0.10773 0.39658 0.22333 1.00000
O1 O 0.90122 0.41487 0.24694 1.00000
O2 O 0.58513 0.09878 0.25306 1.00000
O3 O 0.09878 0.58513 0.75306 1.00000
O4 O 0.41487 0.90122 0.74694 1.00000
O5 O 0.15711 0.27863 0.05111 1.00000
O6 O 0.72137 0.84289 0.44889 1.00000
O7 O 0.84289 0.72137 0.94889 1.00000
O8 O 0.27863 0.15711 0.55111 1.00000
O9 O 0.29750 0.51443 0.39488 1.00000
O10 O 0.48557 0.70250 0.10512 1.00000
O11 O 0.70250 0.48557 0.60512 1.00000
O12 O 0.51443 0.29750 0.89488 1.00000
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