NpS2Cl3
Alexandria ALEXAlex-ID: agm071839972 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_525_spg1
Np(SCl)2 Np(SCl)4 NpCl4
2025-04-13 22:58:30
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071839972).
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}
}
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# CIF generated by HEAS from Alexandria entry agm071839972
data_agm071839972
_cell_length_a 5.30446
_cell_length_b 5.56087
_cell_length_c 7.50794
_cell_angle_alpha 68.67549
_cell_angle_beta 110.68845
_cell_angle_gamma 89.98098
_cell_volume 190.87926
_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 0.16679 0.08315 0.91684 1.00000
S1 S 0.66784 0.26195 0.91929 1.00000
S2 S 0.66514 0.90494 0.91364 1.00000
Cl1 Cl 0.16665 0.58334 0.91653 1.00000
Cl2 Cl 0.35848 0.89337 0.30009 1.00000
Cl3 Cl 0.97511 0.27326 0.53362 1.00000
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