Pm2(Al3Ir2)3
Alexandria ALEXAlex-ID: agm005657627 · 空间群: P6/mmm (#191)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B6C9_22_spg191
PmAlIr Pm2(Al3Ir)3 AlIr
2023-06-18 19:14:01.637599
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005657627).
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 agm005657627
data_agm005657627
_cell_length_a 5.50255
_cell_length_b 5.50254
_cell_length_c 12.04423
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 315.81783
_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
Pm1 Pm 0.00000 0.00000 0.66652 1.00000
Pm2 Pm 0.00000 0.00000 0.33348 1.00000
Al1 Al 0.50000 0.00000 0.83915 1.00000
Al2 Al 0.00000 0.50000 0.83915 1.00000
Al3 Al 0.50000 0.50000 0.83915 1.00000
Al4 Al 0.50000 0.00000 0.16085 1.00000
Al5 Al 0.00000 0.50000 0.16085 1.00000
Al6 Al 0.50000 0.50000 0.16085 1.00000
Al7 Al 0.50000 0.00000 0.50000 1.00000
Al8 Al 0.00000 0.50000 0.50000 1.00000
Al9 Al 0.50000 0.50000 0.50000 1.00000
Ir1 Ir 0.33333 0.66667 0.00000 1.00000
Ir2 Ir 0.66667 0.33333 0.00000 1.00000
Ir3 Ir 0.33333 0.66667 0.67194 1.00000
Ir4 Ir 0.66667 0.33333 0.67194 1.00000
Ir5 Ir 0.66667 0.33333 0.32806 1.00000
Ir6 Ir 0.33333 0.66667 0.32806 1.00000
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