Np3P2Se
Alexandria ALEXAlex-ID: agm034841353 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_2914_spg15
Np3P2Se
2025-04-15 08:10:19
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034841353).
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 agm034841353
data_agm034841353
_cell_length_a 13.33772
_cell_length_b 12.71742
_cell_length_c 6.95733
_cell_angle_alpha 79.50191
_cell_angle_beta 69.64111
_cell_angle_gamma 30.85698
_cell_volume 550.57367
_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 0.66895 0.16845 0.82141 1.00000
Np2 Np 0.16845 0.66895 0.34119 1.00000
Np3 Np 0.58105 0.08155 0.42859 1.00000
Np4 Np 0.08155 0.58105 0.90881 1.00000
Np5 Np 0.51140 0.98860 0.98860 1.00000
Np6 Np 0.98860 0.51140 0.51140 1.00000
Np7 Np 0.90881 0.42859 0.08155 1.00000
Np8 Np 0.42859 0.90881 0.58105 1.00000
Np9 Np 0.34119 0.82141 0.16845 1.00000
Np10 Np 0.82141 0.34119 0.66895 1.00000
Np11 Np 0.73860 0.26140 0.26140 1.00000
Np12 Np 0.26140 0.73860 0.73860 1.00000
P1 P 0.00157 0.00157 0.49843 1.00000
P2 P 0.41467 0.41467 0.58533 1.00000
P3 P 0.83533 0.83533 0.66467 1.00000
P4 P 0.24843 0.24843 0.75157 1.00000
P5 P 0.75157 0.75157 0.24843 1.00000
P6 P 0.66467 0.66467 0.83533 1.00000
P7 P 0.58533 0.58533 0.41467 1.00000
P8 P 0.49843 0.49843 0.00157 1.00000
Se1 Se 0.91672 0.91672 0.08328 1.00000
Se2 Se 0.33328 0.33328 0.16672 1.00000
Se3 Se 0.16672 0.16672 0.33328 1.00000
Se4 Se 0.08328 0.08328 0.91672 1.00000
