Np3Ag3S8
Alexandria ALEXAlex-ID: agm005696963 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B3C8_4_spg166
NpS2 NpS3 Ag
2023-06-29 11:15:38.465024
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005696963).
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 agm005696963
data_agm005696963
_cell_length_a 7.64436
_cell_length_b 7.64436
_cell_length_c 7.64436
_cell_angle_alpha 63.66699
_cell_angle_beta 63.66699
_cell_angle_gamma 63.66699
_cell_volume 341.44979
_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 0.50000 0.00000 0.00000 1.00000
Np2 Np 0.00000 0.50000 0.00000 1.00000
Np3 Np 0.00000 0.00000 0.50000 1.00000
Ag1 Ag 0.38389 0.38389 0.38389 1.00000
Ag2 Ag 0.61611 0.61611 0.61611 1.00000
Ag3 Ag 0.00000 0.00000 0.00000 1.00000
S1 S 0.75765 0.75765 0.75765 1.00000
S2 S 0.22435 0.75052 0.75052 1.00000
S3 S 0.75052 0.22435 0.75052 1.00000
S4 S 0.75052 0.75052 0.22435 1.00000
S5 S 0.24235 0.24235 0.24235 1.00000
S6 S 0.77565 0.24948 0.24948 1.00000
S7 S 0.24948 0.77565 0.24948 1.00000
S8 S 0.24948 0.24948 0.77565 1.00000
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