Dy4SnHg7
Alexandria ALEXAlex-ID: agm003666429 · 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
AB4C7_87_spg12
DyHg2 DySnHg
2022-04-27 19:45:29.453651
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003666429).
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 agm003666429
data_agm003666429
_cell_length_a 5.45841
_cell_length_b 9.62603
_cell_length_c 7.01016
_cell_angle_alpha 79.34507
_cell_angle_beta 67.08771
_cell_angle_gamma 73.52939
_cell_volume 324.19103
_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
Dy1 Dy 0.58113 0.22501 0.61273 1.00000
Dy2 Dy 0.41887 0.77499 0.38727 1.00000
Dy3 Dy 0.73918 0.67956 0.84209 1.00000
Dy4 Dy 0.26082 0.32044 0.15791 1.00000
Sn1 Sn 0.00000 0.00000 0.00000 1.00000
Hg1 Hg 0.80370 0.91632 0.47628 1.00000
Hg2 Hg 0.19630 0.08368 0.52372 1.00000
Hg3 Hg 0.07355 0.65465 0.19825 1.00000
Hg4 Hg 0.92645 0.34535 0.80175 1.00000
Hg5 Hg 0.35920 0.53753 0.74406 1.00000
Hg6 Hg 0.50000 0.00000 0.00000 1.00000
Hg7 Hg 0.64080 0.46247 0.25594 1.00000
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