NaSrCdHg2
Alexandria ALEXAlex-ID: agm005010635 · 空间群: P3m1 (#156)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD2_1719_spg156
SrCdHg NaHg
2022-07-04 16:02:56.356820
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005010635).
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 agm005010635
data_agm005010635
_cell_length_a 5.44765
_cell_length_b 5.44765
_cell_length_c 6.01312
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 154.54313
_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 0.66667 0.33333 0.36622 1.00000
Sr1 Sr 0.00000 0.00000 0.94776 1.00000
Cd1 Cd 0.33333 0.66667 0.65938 1.00000
Hg1 Hg 0.33333 0.66667 0.17440 1.00000
Hg2 Hg 0.66667 0.33333 0.85224 1.00000
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