Na2In4Hg9
Alexandria ALEXAlex-ID: agm005646663 · 空间群: P-3m1 (#164)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B4C9_109_spg164
NaHg3 Hg In
2023-06-16 23:09:46.007672
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005646663).
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 agm005646663
data_agm005646663
_cell_length_a 5.05546
_cell_length_b 5.08216
_cell_length_c 18.41195
_cell_angle_alpha 89.91839
_cell_angle_beta 89.97891
_cell_angle_gamma 119.88106
_cell_volume 410.16477
_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
Na1 Na 0.33263 0.66558 0.76167 1.00000
Na2 Na 0.66737 0.33442 0.23833 1.00000
In1 In 0.33256 0.66550 0.37486 1.00000
In2 In 0.66744 0.33450 0.62514 1.00000
In3 In 0.66821 0.33571 0.88549 1.00000
In4 In 0.33179 0.66429 0.11451 1.00000
Hg1 Hg 0.99966 0.99947 0.31866 1.00000
Hg2 Hg 0.00034 0.00053 0.68134 1.00000
Hg3 Hg 0.00014 0.00023 0.84639 1.00000
Hg4 Hg 0.99986 0.99977 0.15361 1.00000
Hg5 Hg 0.33314 0.66636 0.56592 1.00000
Hg6 Hg 0.66686 0.33364 0.43408 1.00000
Hg7 Hg 0.66793 0.33529 0.04897 1.00000
Hg8 Hg 0.33207 0.66471 0.95103 1.00000
Hg9 Hg 0.00000 0.00000 0.50000 1.00000
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