Hg4I3O2
Alexandria ALEXAlex-ID: agm003340554 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_577_spg15
Hg2IO HgI2 HgO
2022-01-30 00:38:14.055953
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003340554).
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 agm003340554
data_agm003340554
_cell_length_a 7.54549
_cell_length_b 9.59864
_cell_length_c 9.59864
_cell_angle_alpha 57.31378
_cell_angle_beta 98.17788
_cell_angle_gamma 98.17788
_cell_volume 577.36532
_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 0.45724 0.98673 0.30175 1.00000
Hg2 Hg 0.04276 0.69825 0.01327 1.00000
Hg3 Hg 0.54276 0.01327 0.69825 1.00000
Hg4 Hg 0.95724 0.30175 0.98673 1.00000
Hg5 Hg 0.25210 0.31300 0.32120 1.00000
Hg6 Hg 0.24790 0.67880 0.68700 1.00000
Hg7 Hg 0.74790 0.68700 0.67880 1.00000
Hg8 Hg 0.75210 0.32120 0.31300 1.00000
I1 I 0.84901 0.98357 0.26966 1.00000
I2 I 0.65099 0.73034 0.01643 1.00000
I3 I 0.15099 0.01643 0.73034 1.00000
I4 I 0.34901 0.26966 0.98357 1.00000
I5 I 0.25000 0.69146 0.30854 1.00000
I6 I 0.75000 0.30854 0.69146 1.00000
O1 O 0.49862 0.19491 0.40871 1.00000
O2 O 0.00138 0.59129 0.80509 1.00000
O3 O 0.50138 0.80509 0.59129 1.00000
O4 O 0.99862 0.40871 0.19491 1.00000
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