Yb5P12Ir19
Alexandria ALEXAlex-ID: agm005273516 · 空间群: P-62m (#189)
基础信息
组成
能量与稳定性
电子结构
其他信息
A5B12C19_1_spg189
Yb5P12Ir19
2022-12-13 08:12:34.330183
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005273516).
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 agm005273516
data_agm005273516
_cell_length_a 12.67514
_cell_length_b 12.67514
_cell_length_c 3.98793
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 554.86028
_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
Yb1 Yb 0.33333 0.66667 0.00000 1.00000
Yb2 Yb 0.66667 0.33333 0.00000 1.00000
Yb3 Yb 0.18227 0.18227 0.50000 1.00000
Yb4 Yb 0.81773 1.00000 0.50000 1.00000
Yb5 Yb 1.00000 0.81773 0.50000 1.00000
P1 P 0.81981 0.81981 0.00000 1.00000
P2 P 0.18019 0.00000 0.00000 1.00000
P3 P 0.00000 0.18019 0.00000 1.00000
P4 P 0.31217 0.82664 0.50000 1.00000
P5 P 0.17336 0.48553 0.50000 1.00000
P6 P 0.51447 0.68783 0.50000 1.00000
P7 P 0.82664 0.31217 0.50000 1.00000
P8 P 0.48553 0.17336 0.50000 1.00000
P9 P 0.68783 0.51447 0.50000 1.00000
P10 P 0.35621 0.35621 0.00000 1.00000
P11 P 0.64379 1.00000 0.00000 1.00000
P12 P 1.00000 0.64379 0.00000 1.00000
Ir1 Ir 0.19734 0.81975 0.00000 1.00000
Ir2 Ir 0.18025 0.37758 0.00000 1.00000
Ir3 Ir 0.62242 0.80266 0.00000 1.00000
Ir4 Ir 0.81975 0.19734 0.00000 1.00000
Ir5 Ir 0.37758 0.18025 0.00000 1.00000
Ir6 Ir 0.80266 0.62242 0.00000 1.00000
Ir7 Ir 0.71127 0.71127 0.50000 1.00000
Ir8 Ir 0.28873 0.00000 0.50000 1.00000
Ir9 Ir 0.00000 0.28873 0.50000 1.00000
Ir10 Ir 0.13045 0.63973 0.50000 1.00000
Ir11 Ir 0.36027 0.49072 0.50000 1.00000
Ir12 Ir 0.50928 0.86955 0.50000 1.00000
Ir13 Ir 0.63973 0.13045 0.50000 1.00000
Ir14 Ir 0.49072 0.36027 0.50000 1.00000
Ir15 Ir 0.86955 0.50928 0.50000 1.00000
Ir16 Ir 0.53736 0.53736 0.00000 1.00000
Ir17 Ir 0.46264 0.00000 0.00000 1.00000
Ir18 Ir 0.00000 0.46264 0.00000 1.00000
Ir19 Ir 0.00000 0.00000 0.00000 1.00000
