Na5(GaHg6)2
Alexandria ALEXAlex-ID: agm005685046 · 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_275_spg12
NaHg3 NaHg2 NaGa4
2023-06-26 00:35:56.727737
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005685046).
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 agm005685046
data_agm005685046
_cell_length_a 7.97792
_cell_length_b 8.42119
_cell_length_c 8.49185
_cell_angle_alpha 60.27487
_cell_angle_beta 95.40397
_cell_angle_gamma 90.00000
_cell_volume 492.51942
_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
Na1 Na 0.58381 0.75390 0.49220 1.00000
Na2 Na 0.03955 0.68017 0.63967 1.00000
Na3 Na 0.50000 0.00000 0.00000 1.00000
Na4 Na 0.96045 0.31983 0.36033 1.00000
Na5 Na 0.41619 0.24610 0.50780 1.00000
Ga1 Ga 1.00000 0.75816 1.00000 1.00000
Ga2 Ga 0.00000 0.24184 0.00000 1.00000
Hg1 Hg 0.13353 0.11019 0.77962 1.00000
Hg2 Hg 0.75912 0.34775 0.67086 1.00000
Hg3 Hg 0.75912 0.98139 0.67086 1.00000
Hg4 Hg 0.38830 0.41958 0.76713 1.00000
Hg5 Hg 0.38830 0.81330 0.76713 1.00000
Hg6 Hg 0.75370 0.53702 0.92597 1.00000
Hg7 Hg 0.24630 0.46298 0.07403 1.00000
Hg8 Hg 0.61170 0.58042 0.23287 1.00000
Hg9 Hg 0.61170 0.18670 0.23287 1.00000
Hg10 Hg 0.24088 0.65225 0.32914 1.00000
Hg11 Hg 0.24088 0.01861 0.32914 1.00000
Hg12 Hg 0.86647 0.88981 0.22038 1.00000
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