Ac3IrS2
Alexandria ALEXAlex-ID: agm005648331 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_2914_spg15
Ac3IrS2
2023-08-25 03:23:14.664834
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005648331).
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 agm005648331
data_agm005648331
_cell_length_a 7.63282
_cell_length_b 7.63282
_cell_length_c 13.70977
_cell_angle_alpha 100.86561
_cell_angle_beta 100.86561
_cell_angle_gamma 108.83391
_cell_volume 715.19723
_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
Ac1 Ac 0.16252 0.67731 0.82686 1.00000
Ac2 Ac 0.66434 0.14955 0.82686 1.00000
Ac3 Ac 0.08748 0.07269 0.67314 1.00000
Ac4 Ac 0.58566 0.60045 0.67314 1.00000
Ac5 Ac 0.01500 0.51500 0.50000 1.00000
Ac6 Ac 0.48500 0.98500 0.50000 1.00000
Ac7 Ac 0.39955 0.41434 0.32686 1.00000
Ac8 Ac 0.92731 0.91252 0.32686 1.00000
Ac9 Ac 0.85045 0.33566 0.17314 1.00000
Ac10 Ac 0.32269 0.83748 0.17314 1.00000
Ac11 Ac 0.23500 0.23500 1.00000 1.00000
Ac12 Ac 0.76500 0.76500 0.00000 1.00000
Ir1 Ir 0.91623 0.91623 0.83246 1.00000
Ir2 Ir 0.33377 0.83377 0.66754 1.00000
Ir3 Ir 0.16623 0.66623 0.33246 1.00000
Ir4 Ir 0.08377 0.08377 0.16754 1.00000
S1 S 0.99893 0.49893 0.99786 1.00000
S2 S 0.41950 0.41950 0.83901 1.00000
S3 S 0.83050 0.33050 0.66099 1.00000
S4 S 0.25107 0.25107 0.50214 1.00000
S5 S 0.74893 0.74893 0.49786 1.00000
S6 S 0.66950 0.16950 0.33901 1.00000
S7 S 0.58050 0.58050 0.16099 1.00000
S8 S 0.50107 0.00107 0.00214 1.00000
