NpB14Mo
Alexandria ALEXAlex-ID: agm005754479 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC14_1_spg74
NpB12 B2Mo
2023-07-18 14:09:39.106793
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754479).
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 agm005754479
data_agm005754479
_cell_length_a 5.86433
_cell_length_b 7.43412
_cell_length_c 7.43412
_cell_angle_alpha 66.70619
_cell_angle_beta 66.77017
_cell_angle_gamma 66.77017
_cell_volume 262.40486
_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 0.25000 0.37812 0.12188 1.00000
Np2 Np 0.75000 0.62188 0.87812 1.00000
B1 B 0.66782 0.36234 0.30202 1.00000
B2 B 0.33218 0.63766 0.69798 1.00000
B3 B 0.16782 0.80202 0.86234 1.00000
B4 B 0.83218 0.19798 0.13766 1.00000
B5 B 0.12096 0.25242 0.50565 1.00000
B6 B 0.87904 0.74758 0.49435 1.00000
B7 B 0.62096 0.00565 0.75242 1.00000
B8 B 0.37904 0.99435 0.24758 1.00000
B9 B 0.07977 0.09266 0.74780 1.00000
B10 B 0.92023 0.90734 0.25220 1.00000
B11 B 0.57977 0.24780 0.59266 1.00000
B12 B 0.42023 0.75220 0.40734 1.00000
B13 B 0.72483 0.59732 0.27344 1.00000
B14 B 0.59559 0.40268 0.72656 1.00000
B15 B 0.22483 0.77344 0.09732 1.00000
B16 B 0.09559 0.22656 0.90268 1.00000
B17 B 0.27517 0.40268 0.72656 1.00000
B18 B 0.40441 0.59732 0.27344 1.00000
B19 B 0.77517 0.22656 0.90268 1.00000
B20 B 0.90441 0.77344 0.09732 1.00000
B21 B 0.32274 0.97139 0.87460 1.00000
B22 B 0.16873 0.02861 0.12540 1.00000
B23 B 0.82274 0.37460 0.47139 1.00000
B24 B 0.66873 0.62540 0.52861 1.00000
B25 B 0.67726 0.02861 0.12540 1.00000
B26 B 0.83127 0.97139 0.87460 1.00000
B27 B 0.17726 0.62540 0.52861 1.00000
B28 B 0.33127 0.37460 0.47139 1.00000
Mo1 Mo 0.50000 0.00000 0.50000 1.00000
Mo2 Mo 0.00000 0.00000 0.50000 1.00000
