Na(ErHg2)2
Alexandria ALEXAlex-ID: agm006016243 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_118_spg166
Er3Hg4 Er3Hg5 NaHg
2023-10-13 20:58:13
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006016243).
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 agm006016243
data_agm006016243
_cell_length_a 5.06032
_cell_length_b 5.06032
_cell_length_c 8.76972
_cell_angle_alpha 73.23118
_cell_angle_beta 73.23118
_cell_angle_gamma 60.00001
_cell_volume 183.36956
_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 0.00000 0.00000 0.00000 1.00000
Er1 Er 0.75055 0.75055 0.74834 1.00000
Er2 Er 0.24945 0.24945 0.25166 1.00000
Hg1 Hg 0.87296 0.87296 0.38111 1.00000
Hg2 Hg 0.12704 0.12704 0.61889 1.00000
Hg3 Hg 0.62285 0.62285 0.13144 1.00000
Hg4 Hg 0.37715 0.37715 0.86856 1.00000
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