HgH6(BrN)2
Alexandria ALEXAlex-ID: agm004577488 · 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
AB2C2D6_635_spg166
HgBr H4BrN Hg HgN2
2023-03-25 23:07:45.370229
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004577488).
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 agm004577488
data_agm004577488
_cell_length_a 5.35011
_cell_length_b 9.10849
_cell_length_c 9.10824
_cell_angle_alpha 145.84729
_cell_angle_beta 89.99652
_cell_angle_gamma 107.07872
_cell_volume 212.37989
_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
Hg1 Hg 0.50000 0.00000 0.50000 1.00000
H1 H 0.93213 0.86416 0.73987 1.00000
H2 H 0.06784 0.80773 0.93201 1.00000
H3 H 0.26018 0.19223 0.06798 1.00000
H4 H 0.93216 0.19227 0.06799 1.00000
H5 H 0.73982 0.80777 0.93202 1.00000
H6 H 0.06787 0.13584 0.26013 1.00000
Br1 Br 0.72993 0.45986 0.27023 1.00000
Br2 Br 0.27007 0.54014 0.72977 1.00000
N1 N 0.02808 0.05610 0.97200 1.00000
N2 N 0.97192 0.94390 0.02800 1.00000
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