HfHg(H3Pt)2
Alexandria ALEXAlex-ID: agm007708221 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_764_spg15
Hf4H15 HgH4 HfPt3 H2
2025-05-27 02:25:14
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007708221).
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 agm007708221
data_agm007708221
_cell_length_a 6.67867
_cell_length_b 6.69194
_cell_length_c 6.88100
_cell_angle_alpha 75.86074
_cell_angle_beta 75.60929
_cell_angle_gamma 96.68618
_cell_volume 283.67688
_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
Hf1 Hf 0.49833 0.50175 0.75016 1.00000
Hf2 Hf 0.50167 0.49825 0.24984 1.00000
Hg1 Hg 0.09894 0.90074 0.74868 1.00000
Hg2 Hg 0.90106 0.09926 0.25132 1.00000
H1 H 0.54963 0.85562 0.64586 1.00000
H2 H 0.14293 0.44948 0.85599 1.00000
H3 H 0.45037 0.14438 0.35414 1.00000
H4 H 0.85707 0.55052 0.14401 1.00000
H5 H 0.41785 0.16708 0.84040 1.00000
H6 H 0.83420 0.57948 0.65845 1.00000
H7 H 0.58215 0.83292 0.15960 1.00000
H8 H 0.16580 0.42052 0.34155 1.00000
H9 H 0.68049 0.37351 0.49383 1.00000
H10 H 0.62710 0.31930 0.00551 1.00000
H11 H 0.31951 0.62649 0.50617 1.00000
H12 H 0.37290 0.68070 0.99449 1.00000
Pt1 Pt 0.17831 0.45847 0.08921 1.00000
Pt2 Pt 0.54232 0.82050 0.41232 1.00000
Pt3 Pt 0.82169 0.54153 0.91079 1.00000
Pt4 Pt 0.45768 0.17950 0.58768 1.00000
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