Hg2MoPd9
Alexandria ALEXAlex-ID: agm102015535 · 空间群: Imm2 (#44)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C9_576_spg1
HgPd2 HgMoPd6 MoPd8
2025-05-20 06:41:09
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm102015535).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm102015535
data_agm102015535
_cell_length_a 8.77334
_cell_length_b 8.77334
_cell_length_c 2.88306
_cell_angle_alpha 99.45027
_cell_angle_beta 80.54973
_cell_angle_gamma 116.17175
_cell_volume 195.40020
_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
Hg1 Hg 0.31653 0.68347 0.55843 1.00000
Hg2 Hg 0.64946 0.35054 0.22540 1.00000
Mo1 Mo 0.98544 0.01456 0.88986 1.00000
Pd1 Pd 0.14329 0.85671 0.23193 1.00000
Pd2 Pd 0.01071 0.48452 0.11196 1.00000
Pd3 Pd 0.48289 0.51711 0.89182 1.00000
Pd4 Pd 0.17017 0.30458 0.44250 1.00000
Pd5 Pd 0.82383 0.17617 0.55062 1.00000
Pd6 Pd 0.33478 0.14506 0.78065 1.00000
Pd7 Pd 0.85494 0.66522 0.78065 1.00000
Pd8 Pd 0.51548 0.98929 0.11196 1.00000
Pd9 Pd 0.69542 0.82983 0.44250 1.00000
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