LiSn(H3Ir)2
Alexandria ALEXAlex-ID: agm004946212 · 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_1037_spg15
Li2H7Ir SnH2Ir Ir H2
2022-07-23 13:02:00.509029
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004946212).
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 agm004946212
data_agm004946212
_cell_length_a 6.53944
_cell_length_b 6.53944
_cell_length_c 4.80821
_cell_angle_alpha 97.75138
_cell_angle_beta 97.75138
_cell_angle_gamma 104.18343
_cell_volume 194.48895
_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 0.66710 0.33290 0.25000 1.00000
Li2 Li 0.33290 0.66710 0.75000 1.00000
Sn1 Sn 0.11601 0.88399 0.25000 1.00000
Sn2 Sn 0.88399 0.11601 0.75000 1.00000
H1 H 0.97665 0.43064 0.12376 1.00000
H2 H 0.56936 0.02335 0.37624 1.00000
H3 H 0.02335 0.56936 0.87624 1.00000
H4 H 0.43064 0.97665 0.62376 1.00000
H5 H 0.28385 0.27578 0.15641 1.00000
H6 H 0.72422 0.71615 0.34359 1.00000
H7 H 0.71615 0.72422 0.84359 1.00000
H8 H 0.27578 0.28385 0.65641 1.00000
H9 H 0.27714 0.52685 0.36506 1.00000
H10 H 0.47315 0.72286 0.13494 1.00000
H11 H 0.72286 0.47315 0.63494 1.00000
H12 H 0.52685 0.27714 0.86506 1.00000
Ir1 Ir 0.31523 0.08482 0.85487 1.00000
Ir2 Ir 0.91518 0.68477 0.64513 1.00000
Ir3 Ir 0.68477 0.91518 0.14513 1.00000
Ir4 Ir 0.08482 0.31523 0.35487 1.00000
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