GaHg(H4Au)2
Alexandria ALEXAlex-ID: agm007611040 · 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
ABC2D8_1362_spg1
GaAu2 HgH4 GaAu H6Au
2024-02-09 11:29:14
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007611040).
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 agm007611040
data_agm007611040
_cell_length_a 4.86421
_cell_length_b 4.93516
_cell_length_c 8.42779
_cell_angle_alpha 91.21868
_cell_angle_beta 97.87263
_cell_angle_gamma 124.14381
_cell_volume 164.67074
_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
Ga1 Ga 0.83193 0.45527 0.45403 1.00000
Hg1 Hg 0.06024 0.11339 0.03112 1.00000
H1 H 0.17706 0.78925 0.07564 1.00000
H2 H 0.35554 0.19764 0.82685 1.00000
H3 H 0.61377 0.94316 0.83866 1.00000
H4 H 0.21259 0.75385 0.50407 1.00000
H5 H 0.85264 0.15253 0.61060 1.00000
H6 H 0.68423 0.14318 0.31236 1.00000
H7 H 0.55848 0.44243 0.59587 1.00000
H8 H 0.63264 0.60121 0.33384 1.00000
Au1 Au 0.42605 0.72695 0.20429 1.00000
Au2 Au 0.59483 0.18115 0.71268 1.00000
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