TlH8Ir2Ru
Alexandria ALEXAlex-ID: agm007199749 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_310_spg2
TlH6Ir H2 IrRu
2025-05-28 04:13:57
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007199749).
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 agm007199749
data_agm007199749
_cell_length_a 4.71838
_cell_length_b 4.87866
_cell_length_c 5.72635
_cell_angle_alpha 104.86257
_cell_angle_beta 92.60642
_cell_angle_gamma 83.76423
_cell_volume 126.63171
_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
Tl1 Tl 0.00000 0.50000 0.50000 1.00000
H1 H 0.53598 0.30860 0.66392 1.00000
H2 H 0.16913 0.08864 0.75265 1.00000
H3 H 0.46402 0.69140 0.33608 1.00000
H4 H 0.20538 0.63438 0.98016 1.00000
H5 H 0.79462 0.36562 0.01984 1.00000
H6 H 0.68197 0.92715 0.78367 1.00000
H7 H 0.31803 0.07285 0.21633 1.00000
H8 H 0.83087 0.91136 0.24735 1.00000
Ir1 Ir 0.46663 0.22916 0.90610 1.00000
Ir2 Ir 0.53337 0.77084 0.09390 1.00000
Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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