Ga3H12Ir
Alexandria ALEXAlex-ID: agm079378942 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C12_902_spg1
Ga3Ir GaH9 GaH6Ir
2025-05-28 16:37:47
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079378942).
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 agm079378942
data_agm079378942
_cell_length_a 7.52529
_cell_length_b 6.25344
_cell_length_c 6.32049
_cell_angle_alpha 101.24326
_cell_angle_beta 117.41102
_cell_angle_gamma 116.93155
_cell_volume 202.51678
_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
Ga1 Ga 0.65856 0.21190 0.46054 1.00000
Ga2 Ga 0.56976 0.67247 0.10679 1.00000
Ga3 Ga 0.19500 0.76668 0.55509 1.00000
H1 H 0.84862 0.78353 0.22088 1.00000
H2 H 0.30319 0.96934 0.16709 1.00000
H3 H 0.42616 0.71592 0.85485 1.00000
H4 H 0.50365 0.19239 0.98930 1.00000
H5 H 0.10374 0.12830 0.12263 1.00000
H6 H 0.61036 0.90082 0.36086 1.00000
H7 H 0.08306 0.21281 0.02676 1.00000
H8 H 0.21588 0.25707 0.79095 1.00000
H9 H 0.68332 0.26899 0.72931 1.00000
H10 H 0.90995 0.40461 0.48964 1.00000
H11 H 0.05138 0.85925 0.75719 1.00000
H12 H 0.53379 0.47939 0.33592 1.00000
Ir1 Ir 0.30359 0.17653 0.03220 1.00000
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