NaH8Ir2Au
Alexandria ALEXAlex-ID: agm007201096 · 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_1116_spg2
H6Au Na2H7Ir Au Ir
2024-03-05 22:54:24.154980
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007201096).
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 agm007201096
data_agm007201096
_cell_length_a 4.38805
_cell_length_b 5.55637
_cell_length_c 6.04603
_cell_angle_alpha 77.88849
_cell_angle_beta 68.57032
_cell_angle_gamma 67.00095
_cell_volume 125.92586
_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
Na1 Na 0.00000 0.50000 0.50000 1.00000
H1 H 0.32934 0.18188 0.73446 1.00000
H2 H 0.52073 0.60129 0.83271 1.00000
H3 H 0.67066 0.81812 0.26554 1.00000
H4 H 0.76561 0.16928 0.74910 1.00000
H5 H 0.23439 0.83072 0.25090 1.00000
H6 H 0.04898 0.60197 0.83683 1.00000
H7 H 0.95102 0.39803 0.16317 1.00000
H8 H 0.47927 0.39871 0.16729 1.00000
Ir1 Ir 0.37374 0.34037 0.91424 1.00000
Ir2 Ir 0.62626 0.65963 0.08576 1.00000
Au1 Au 0.00000 0.00000 0.00000 1.00000
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