LiH6Ir2S
Alexandria ALEXAlex-ID: agm007706572 · 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
ABC2D6_1752_spg15
H3S Li3H9Ir2 Ir
2024-03-15 21:52:29.709422
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007706572).
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
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# CIF generated by HEAS from Alexandria entry agm007706572
data_agm007706572
_cell_length_a 6.03163
_cell_length_b 6.03163
_cell_length_c 4.85153
_cell_angle_alpha 98.95545
_cell_angle_beta 98.95545
_cell_angle_gamma 83.11127
_cell_volume 171.39398
_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
Li1 Li 0.60353 0.39647 0.25000 1.00000
Li2 Li 0.39647 0.60353 0.75000 1.00000
H1 H 0.92492 0.47180 0.31528 1.00000
H2 H 0.52820 0.07508 0.18472 1.00000
H3 H 0.07508 0.52820 0.68472 1.00000
H4 H 0.47180 0.92492 0.81528 1.00000
H5 H 0.98667 0.18051 0.14166 1.00000
H6 H 0.81949 0.01333 0.35834 1.00000
H7 H 0.01333 0.81949 0.85834 1.00000
H8 H 0.18051 0.98667 0.64166 1.00000
H9 H 0.27431 0.20736 0.38832 1.00000
H10 H 0.79264 0.72569 0.11168 1.00000
H11 H 0.72569 0.79264 0.61168 1.00000
H12 H 0.20736 0.27431 0.88832 1.00000
Ir1 Ir 0.24895 0.02143 0.01606 1.00000
Ir2 Ir 0.97857 0.75105 0.48394 1.00000
Ir3 Ir 0.75105 0.97857 0.98394 1.00000
Ir4 Ir 0.02143 0.24895 0.51606 1.00000
S1 S 0.30928 0.69072 0.25000 1.00000
S2 S 0.69072 0.30928 0.75000 1.00000
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