Ho4Np3S8
Alexandria ALEXAlex-ID: agm005702076 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C8_5_spg12
NpS Ho2S3 Np2S
2023-06-29 19:14:29.770088
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005702076).
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 agm005702076
data_agm005702076
_cell_length_a 7.77782
_cell_length_b 7.78383
_cell_length_c 7.78383
_cell_angle_alpha 90.04682
_cell_angle_beta 119.89662
_cell_angle_gamma 119.89662
_cell_volume 334.12251
_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
Ho1 Ho 0.50000 0.00000 0.00000 1.00000
Ho2 Ho 0.00000 0.50000 0.00000 1.00000
Ho3 Ho 0.00000 0.00000 0.00000 1.00000
Ho4 Ho 0.00000 0.00000 0.50000 1.00000
Np1 Np 0.50000 0.50000 0.00000 1.00000
Np2 Np 0.50000 0.00000 0.50000 1.00000
Np3 Np 0.50000 0.50000 0.50000 1.00000
S1 S 0.49834 0.24855 0.24855 1.00000
S2 S 1.00000 0.75011 0.24989 1.00000
S3 S 0.99524 0.24763 0.24763 1.00000
S4 S 0.50000 0.75044 0.24956 1.00000
S5 S 0.50000 0.24956 0.75044 1.00000
S6 S 0.00476 0.75237 0.75237 1.00000
S7 S 0.00000 0.24989 0.75011 1.00000
S8 S 0.50166 0.75145 0.75145 1.00000
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