NpCO4
Alexandria ALEXAlex-ID: agm005227543 · 空间群: P4_1 (#76)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_3971_spg76
CO2 NpO2
2023-05-09 13:02:22.701053
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005227543).
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 agm005227543
data_agm005227543
_cell_length_a 6.79963
_cell_length_b 6.79963
_cell_length_c 8.07237
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 373.22588
_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 0.75135 0.22714 0.98843 1.00000
Np2 Np 0.24865 0.77286 0.48843 1.00000
Np3 Np 0.22714 0.24865 0.73843 1.00000
Np4 Np 0.77286 0.75135 0.23843 1.00000
C1 C 0.25791 0.21777 0.14931 1.00000
C2 C 0.74209 0.78223 0.64931 1.00000
C3 C 0.21777 0.74209 0.89931 1.00000
C4 C 0.78223 0.25791 0.39931 1.00000
O1 O 0.74704 0.94897 0.99185 1.00000
O2 O 0.25296 0.05103 0.49185 1.00000
O3 O 0.94897 0.25296 0.74185 1.00000
O4 O 0.05103 0.74704 0.24185 1.00000
O5 O 0.50056 0.23874 0.78623 1.00000
O6 O 0.49944 0.76126 0.28623 1.00000
O7 O 0.23874 0.49944 0.53623 1.00000
O8 O 0.76126 0.50056 0.03623 1.00000
O9 O 0.43690 0.22960 0.15079 1.00000
O10 O 0.56310 0.77040 0.65079 1.00000
O11 O 0.22960 0.56310 0.90079 1.00000
O12 O 0.77040 0.43690 0.40079 1.00000
O13 O 0.12712 0.19802 0.04139 1.00000
O14 O 0.87288 0.80198 0.54139 1.00000
O15 O 0.19802 0.87288 0.79139 1.00000
O16 O 0.80198 0.12712 0.29139 1.00000
