Al3B4Ir9
Alexandria ALEXAlex-ID: agm011978982 · 空间群: P-62c (#190)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C9_16_spg190
Al3B4Ir9
2024-12-04 23:24:35
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011978982).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm011978982
data_agm011978982
_cell_length_a 9.01345
_cell_length_b 9.01345
_cell_length_c 5.72572
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 402.84972
_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
Al1 Al 0.46052 0.00416 0.75000 1.00000
Al2 Al 0.45636 0.99584 0.25000 1.00000
Al3 Al 0.53948 0.54364 0.25000 1.00000
Al4 Al 0.54364 0.53948 0.75000 1.00000
Al5 Al 0.99584 0.45636 0.75000 1.00000
Al6 Al 0.00416 0.46052 0.25000 1.00000
B1 B 0.80725 0.00000 0.50000 1.00000
B2 B 0.80725 0.00000 0.00000 1.00000
B3 B 0.00000 0.80725 0.50000 1.00000
B4 B 0.19275 0.19275 0.50000 1.00000
B5 B 0.19275 0.19275 0.00000 1.00000
B6 B 0.00000 0.80725 0.00000 1.00000
B7 B 0.66667 0.33333 0.25000 1.00000
B8 B 0.33333 0.66667 0.75000 1.00000
Ir1 Ir 0.81012 0.53588 0.50512 1.00000
Ir2 Ir 0.53588 0.81012 0.49488 1.00000
Ir3 Ir 0.99554 0.17951 0.75000 1.00000
Ir4 Ir 0.27424 0.46412 0.49488 1.00000
Ir5 Ir 0.00446 0.18398 0.25000 1.00000
Ir6 Ir 0.72576 0.18988 0.50512 1.00000
Ir7 Ir 0.81602 0.82049 0.25000 1.00000
Ir8 Ir 0.18988 0.72576 0.49488 1.00000
Ir9 Ir 0.46412 0.27424 0.50512 1.00000
Ir10 Ir 0.81012 0.53588 0.99488 1.00000
Ir11 Ir 0.46412 0.27424 0.99488 1.00000
Ir12 Ir 0.18398 0.00446 0.75000 1.00000
Ir13 Ir 0.17951 0.99554 0.25000 1.00000
Ir14 Ir 0.18988 0.72576 0.00512 1.00000
Ir15 Ir 0.82049 0.81602 0.75000 1.00000
Ir16 Ir 0.72576 0.18988 0.99488 1.00000
Ir17 Ir 0.27424 0.46412 0.00512 1.00000
Ir18 Ir 0.53588 0.81012 0.00512 1.00000
