La7P12Ir17
Alexandria ALEXAlex-ID: agm008232240 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A7B12C17_1_spg12
La7P12Ir17
2025-03-12 23:55:58
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008232240).
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 agm008232240
data_agm008232240
_cell_length_a 12.26492
_cell_length_b 12.26492
_cell_length_c 13.59538
_cell_angle_alpha 68.51361
_cell_angle_beta 111.48639
_cell_angle_gamma 161.08407
_cell_volume 615.58861
_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 0.50000 0.50000 0.50000 1.00000
La2 La 0.63287 0.36713 0.00018 1.00000
La3 La 0.36713 0.63287 0.99982 1.00000
La4 La 0.76462 0.23538 0.30776 1.00000
La5 La 0.23538 0.76462 0.69224 1.00000
La6 La 0.58376 0.41624 0.25625 1.00000
La7 La 0.41624 0.58376 0.74375 1.00000
P1 P 0.94017 0.05983 0.92780 1.00000
P2 P 0.05983 0.94017 0.07220 1.00000
P3 P 0.11514 0.88486 0.83071 1.00000
P4 P 0.88486 0.11514 0.16929 1.00000
P5 P 0.81173 0.18827 0.61630 1.00000
P6 P 0.18827 0.81173 0.38370 1.00000
P7 P 0.63408 0.36592 0.57892 1.00000
P8 P 0.36592 0.63408 0.42108 1.00000
P9 P 0.98683 0.01317 0.66986 1.00000
P10 P 0.01317 0.98683 0.33014 1.00000
P11 P 0.76370 0.23630 0.88406 1.00000
P12 P 0.23630 0.76370 0.11594 1.00000
Ir1 Ir 0.16133 0.83867 0.19176 1.00000
Ir2 Ir 0.83867 0.16133 0.80824 1.00000
Ir3 Ir 0.97312 0.02688 0.12560 1.00000
Ir4 Ir 0.02688 0.97312 0.87440 1.00000
Ir5 Ir 0.11210 0.88790 0.45901 1.00000
Ir6 Ir 0.88790 0.11210 0.54099 1.00000
Ir7 Ir 0.50000 0.50000 0.00000 1.00000
Ir8 Ir 0.45687 0.54313 0.25839 1.00000
Ir9 Ir 0.54313 0.45687 0.74161 1.00000
Ir10 Ir 0.70428 0.29572 0.48625 1.00000
Ir11 Ir 0.29572 0.70428 0.51375 1.00000
Ir12 Ir 0.33575 0.66425 0.22379 1.00000
Ir13 Ir 0.66425 0.33575 0.77621 1.00000
Ir14 Ir 0.09265 0.90735 0.65252 1.00000
Ir15 Ir 0.90735 0.09265 0.34748 1.00000
Ir16 Ir 0.78041 0.21959 0.07338 1.00000
Ir17 Ir 0.21959 0.78041 0.92662 1.00000
