Al(HgS3)4
Alexandria ALEXAlex-ID: agm099646199 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C12_882_spg1
HgS9 Al2HgS4 HgS
2025-04-13 06:06:15
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm099646199).
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 agm099646199
data_agm099646199
_cell_length_a 6.45983
_cell_length_b 8.95212
_cell_length_c 10.24829
_cell_angle_alpha 104.58989
_cell_angle_beta 105.95445
_cell_angle_gamma 87.22554
_cell_volume 551.30861
_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
Al1 Al 0.48734 0.81605 0.71721 1.00000
Hg1 Hg 0.97312 0.04002 0.90262 1.00000
Hg2 Hg 0.08276 0.01983 0.56553 1.00000
Hg3 Hg 0.05020 0.48262 0.91409 1.00000
Hg4 Hg 0.08546 0.52208 0.59632 1.00000
S1 S 0.35723 0.05152 0.78563 1.00000
S2 S 0.83668 0.97396 0.33494 1.00000
S3 S 0.50940 0.67138 0.88768 1.00000
S4 S 0.47884 0.25854 0.36734 1.00000
S5 S 0.37514 0.81049 0.02985 1.00000
S6 S 0.30428 0.65970 0.51337 1.00000
S7 S 0.39405 0.28304 0.16626 1.00000
S8 S 0.54082 0.02770 0.36717 1.00000
S9 S 0.83204 0.82481 0.71214 1.00000
S10 S 0.24619 0.67741 0.12155 1.00000
S11 S 0.88755 0.36074 0.67492 1.00000
S12 S 0.05890 0.27011 0.09336 1.00000
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