Na5Cd5Hg2
Alexandria ALEXAlex-ID: agm005651246 · 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
A2B5C5_178_spg12
Na3Hg2 NaCd2 NaHg
2023-06-19 04:43:38.937390
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005651246).
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 agm005651246
data_agm005651246
_cell_length_a 4.59905
_cell_length_b 8.12813
_cell_length_c 9.86093
_cell_angle_alpha 97.08989
_cell_angle_beta 89.99995
_cell_angle_gamma 106.43428
_cell_volume 350.61880
_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 0.50000 0.00000 0.50000 1.00000
Na2 Na 0.63454 0.26907 0.16599 1.00000
Na3 Na 0.83045 0.66091 0.39578 1.00000
Na4 Na 0.16955 0.33909 0.60422 1.00000
Na5 Na 0.36546 0.73093 0.83401 1.00000
Cd1 Cd 0.03707 0.07414 0.30865 1.00000
Cd2 Cd 0.58228 0.16456 0.81597 1.00000
Cd3 Cd 0.41772 0.83544 0.18403 1.00000
Cd4 Cd 0.96293 0.92586 0.69135 1.00000
Cd5 Cd 0.00000 0.00000 0.00000 1.00000
Hg1 Hg 0.19071 0.38141 0.95283 1.00000
Hg2 Hg 0.80929 0.61859 0.04717 1.00000
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