HgH3Ir
Alexandria ALEXAlex-ID: agm005745892 · 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
ABC3_8013_spg12
Hg HgH4 Ir
2023-07-07 16:28:48.266775
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005745892).
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}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005745892
data_agm005745892
_cell_length_a 6.07652
_cell_length_b 5.85412
_cell_length_c 5.85385
_cell_angle_alpha 46.07543
_cell_angle_beta 109.95227
_cell_angle_gamma 109.95215
_cell_volume 139.29128
_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 0.63736 0.26097 0.15725 1.00000
Hg2 Hg 0.40319 0.79303 0.68937 1.00000
H1 H 0.09343 0.65753 0.08322 1.00000
H2 H 0.94712 0.86712 0.29274 1.00000
H3 H 0.66459 0.59792 0.49420 1.00000
H4 H 0.37595 0.45607 0.35242 1.00000
H5 H 0.09343 0.18687 0.55387 1.00000
H6 H 0.94712 0.39647 0.76340 1.00000
Ir1 Ir 0.14316 0.32493 0.22124 1.00000
Ir2 Ir 0.89739 0.72907 0.62537 1.00000
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