U12Ir4S31
Alexandria ALEXAlex-ID: agm008540671 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
A4B12C31_0_spg139
U12Ir4S31
2024-12-24 23:05:21
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008540671).
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 agm008540671
data_agm008540671
_cell_length_a 11.33091
_cell_length_b 11.33091
_cell_length_c 13.06866
_cell_angle_alpha 54.77976
_cell_angle_beta 125.22024
_cell_angle_gamma 109.57353
_cell_volume 1119.79751
_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
U1 U 0.70487 0.29513 0.90885 1.00000
U2 U 0.29510 0.70490 0.49911 1.00000
U3 U 0.30205 0.30208 0.80207 1.00000
U4 U 0.00092 0.59108 0.20493 1.00000
U5 U 0.40892 0.99908 0.20493 1.00000
U6 U 0.69792 0.69795 0.80207 1.00000
U7 U 0.99908 0.40892 0.79507 1.00000
U8 U 0.69795 0.69792 0.19793 1.00000
U9 U 0.70490 0.29510 0.50089 1.00000
U10 U 0.59108 0.00092 0.79507 1.00000
U11 U 0.30208 0.30205 0.19793 1.00000
U12 U 0.29513 0.70487 0.09115 1.00000
Ir1 Ir 0.50000 0.00000 0.00000 1.00000
Ir2 Ir 0.00000 0.50000 0.00000 1.00000
Ir3 Ir 0.00000 0.50000 0.50000 1.00000
Ir4 Ir 0.50000 0.00000 0.50000 1.00000
S1 S 0.81767 0.56093 0.75730 1.00000
S2 S 0.56093 0.81767 0.24270 1.00000
S3 S 0.56094 0.81769 0.50059 1.00000
S4 S 0.43907 0.18233 0.75730 1.00000
S5 S 0.49998 0.50002 0.73531 1.00000
S6 S 0.25014 0.74986 0.25016 1.00000
S7 S 0.55869 0.18705 0.05867 1.00000
S8 S 0.99947 0.74265 0.93919 1.00000
S9 S 0.18231 0.43906 0.50059 1.00000
S10 S 0.25735 0.00053 0.93919 1.00000
S11 S 0.81295 0.44131 0.05867 1.00000
S12 S 0.74269 0.99948 0.68234 1.00000
S13 S 0.18703 0.55872 0.68702 1.00000
S14 S 0.99948 0.74269 0.31766 1.00000
S15 S 0.23534 0.23534 0.00000 1.00000
S16 S 0.76466 0.76466 0.00000 1.00000
S17 S 0.00052 0.25731 0.68234 1.00000
S18 S 0.81297 0.44128 0.31298 1.00000
S19 S 0.25731 0.00052 0.31766 1.00000
S20 S 0.44128 0.81297 0.68702 1.00000
S21 S 0.50000 0.50000 0.00000 1.00000
S22 S 0.81769 0.56094 0.49941 1.00000
S23 S 0.55872 0.18703 0.31298 1.00000
S24 S 0.00053 0.25735 0.06081 1.00000
S25 S 0.44131 0.81295 0.94133 1.00000
S26 S 0.74986 0.25014 0.74984 1.00000
S27 S 0.50002 0.49998 0.26469 1.00000
S28 S 0.43906 0.18231 0.49941 1.00000
S29 S 0.74265 0.99947 0.06081 1.00000
S30 S 0.18705 0.55869 0.94133 1.00000
S31 S 0.18233 0.43907 0.24270 1.00000
