Ca2Al12Ir7
Alexandria ALEXAlex-ID: agm005668516 · 空间群: P-6 (#174)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B7C12_14_spg174
CaAl2Ir Ca2(Al3Ir)3 AlIr
2023-06-21 04:57:07.837453
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005668516).
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 agm005668516
data_agm005668516
_cell_length_a 4.09789
_cell_length_b 9.91940
_cell_length_c 9.91940
_cell_angle_alpha 119.99999
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 349.19032
_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
Ca1 Ca 0.50000 0.00000 0.00000 1.00000
Ca2 Ca 0.00000 0.66667 0.33333 1.00000
Al1 Al 0.50000 0.93038 0.61128 1.00000
Al2 Al 0.50000 0.68090 0.06962 1.00000
Al3 Al 0.50000 0.38872 0.31910 1.00000
Al4 Al 0.50000 0.25378 0.78079 1.00000
Al5 Al 0.50000 0.52701 0.74622 1.00000
Al6 Al 0.50000 0.21921 0.47299 1.00000
Al7 Al 0.00000 0.04546 0.50397 1.00000
Al8 Al 0.00000 0.45851 0.95454 1.00000
Al9 Al 0.00000 0.49603 0.54149 1.00000
Al10 Al 0.00000 0.82875 0.73148 1.00000
Al11 Al 0.00000 0.90274 0.17125 1.00000
Al12 Al 0.00000 0.26852 0.09726 1.00000
Ir1 Ir 0.00000 0.33333 0.66667 1.00000
Ir2 Ir 0.00000 0.10715 0.79310 1.00000
Ir3 Ir 0.00000 0.68595 0.89285 1.00000
Ir4 Ir 0.00000 0.20690 0.31405 1.00000
Ir5 Ir 0.50000 0.66064 0.58724 1.00000
Ir6 Ir 0.50000 0.92660 0.33936 1.00000
Ir7 Ir 0.50000 0.41276 0.07340 1.00000
