La12InIr7
Alexandria ALEXAlex-ID: agm013157366 · 空间群: I4/mcm (#140)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB7C12_8_spg140
La12InIr7
2024-07-10 04:47:21.310420
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm013157366).
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 agm013157366
data_agm013157366
_cell_length_a 11.26584
_cell_length_b 11.26584
_cell_length_c 11.26584
_cell_angle_alpha 114.61232
_cell_angle_beta 114.61232
_cell_angle_gamma 99.61619
_cell_volume 1076.89853
_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
La1 La 0.57296 0.43520 0.71732 1.00000
La2 La 0.28213 0.14436 0.71732 1.00000
La3 La 0.42704 0.56480 0.28268 1.00000
La4 La 0.07296 0.35564 0.13776 1.00000
La5 La 0.14436 0.42704 0.86224 1.00000
La6 La 0.56480 0.28213 0.13776 1.00000
La7 La 0.78213 0.06480 0.13776 1.00000
La8 La 0.06480 0.92704 0.28268 1.00000
La9 La 0.64436 0.78213 0.71732 1.00000
La10 La 0.71787 0.85564 0.28268 1.00000
La11 La 0.17418 0.32582 0.50000 1.00000
La12 La 0.92704 0.64436 0.86224 1.00000
La13 La 0.85564 0.57296 0.13776 1.00000
La14 La 0.43520 0.71787 0.86224 1.00000
La15 La 0.13477 0.63477 0.50000 1.00000
La16 La 0.63477 0.13477 0.50000 1.00000
La17 La 0.36523 0.86523 0.50000 1.00000
La18 La 0.86523 0.36523 0.50000 1.00000
La19 La 0.32582 0.82582 0.15163 1.00000
La20 La 0.93520 0.07296 0.71732 1.00000
La21 La 0.67418 0.17418 0.84837 1.00000
La22 La 0.82582 0.67418 0.50000 1.00000
La23 La 0.21787 0.93520 0.86224 1.00000
La24 La 0.35564 0.21787 0.28268 1.00000
In1 In 0.50000 0.50000 0.00000 1.00000
In2 In 0.00000 0.00000 0.00000 1.00000
Ir1 Ir 0.86611 0.36611 0.85109 1.00000
Ir2 Ir 0.13389 0.63389 0.14891 1.00000
Ir3 Ir 0.48498 0.98498 0.85109 1.00000
Ir4 Ir 0.01502 0.86611 0.50000 1.00000
Ir5 Ir 0.63389 0.48498 0.50000 1.00000
Ir6 Ir 0.98498 0.13389 0.50000 1.00000
Ir7 Ir 0.62661 0.87339 0.50000 1.00000
Ir8 Ir 0.87339 0.37339 0.24678 1.00000
Ir9 Ir 0.12661 0.62661 0.75322 1.00000
Ir10 Ir 0.37339 0.12661 0.50000 1.00000
Ir11 Ir 0.25000 0.25000 0.00000 1.00000
Ir12 Ir 0.75000 0.75000 0.00000 1.00000
Ir13 Ir 0.51502 0.01502 0.14891 1.00000
Ir14 Ir 0.36611 0.51502 0.50000 1.00000
