Ca5(HgAu6)2
Alexandria ALEXAlex-ID: agm005685329 · 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
A2B5C12_38_spg12
CaAu2 Ca2Au7 Hg
2023-06-23 02:32:54.735514
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005685329).
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 agm005685329
data_agm005685329
_cell_length_a 7.15755
_cell_length_b 7.50338
_cell_length_c 8.72140
_cell_angle_alpha 64.52164
_cell_angle_beta 87.57817
_cell_angle_gamma 90.00000
_cell_volume 422.37452
_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
Ca1 Ca 0.56190 0.75318 0.49365 1.00000
Ca2 Ca 0.03866 0.68955 0.62090 1.00000
Ca3 Ca 0.50000 0.00000 0.00000 1.00000
Ca4 Ca 0.96134 0.31045 0.37910 1.00000
Ca5 Ca 0.43810 0.24682 0.50635 1.00000
Hg1 Hg 0.00000 0.71796 0.00000 1.00000
Hg2 Hg 1.00000 0.28204 1.00000 1.00000
Au1 Au 0.10364 0.12487 0.75025 1.00000
Au2 Au 0.74946 0.33662 0.69738 1.00000
Au3 Au 0.74946 0.96600 0.69738 1.00000
Au4 Au 0.35315 0.40574 0.78276 1.00000
Au5 Au 0.35315 0.81150 0.78276 1.00000
Au6 Au 0.67704 0.55823 0.88354 1.00000
Au7 Au 0.32296 0.44177 0.11646 1.00000
Au8 Au 0.64685 0.59426 0.21724 1.00000
Au9 Au 0.64685 0.18850 0.21724 1.00000
Au10 Au 0.25054 0.66338 0.30262 1.00000
Au11 Au 0.25054 0.03400 0.30262 1.00000
Au12 Au 0.89636 0.87513 0.24975 1.00000
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