CuHgH4Pt
Alexandria ALEXAlex-ID: agm007657160 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD4_1183_spg12
HgH4 CuPt
2024-05-29 08:13:26.040027
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007657160).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm007657160
data_agm007657160
_cell_length_a 5.13905
_cell_length_b 8.03091
_cell_length_c 5.95707
_cell_angle_alpha 86.19522
_cell_angle_beta 65.81057
_cell_angle_gamma 102.11861
_cell_volume 216.04673
_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
Cu1 Cu 0.17865 0.65406 0.48919 1.00000
Cu2 Cu 0.82135 0.34594 0.51081 1.00000
Hg1 Hg 0.44913 0.11829 0.15339 1.00000
Hg2 Hg 0.55087 0.88171 0.84661 1.00000
H1 H 0.99667 0.79617 0.40543 1.00000
H2 H 0.00333 0.20383 0.59457 1.00000
H3 H 0.53274 0.79001 0.38624 1.00000
H4 H 0.69776 0.48192 0.31284 1.00000
H5 H 0.21007 0.45187 0.30421 1.00000
H6 H 0.78993 0.54813 0.69579 1.00000
H7 H 0.30224 0.51808 0.68716 1.00000
H8 H 0.46726 0.20999 0.61376 1.00000
Pt1 Pt 0.34124 0.34199 0.46826 1.00000
Pt2 Pt 0.65876 0.65801 0.53174 1.00000
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