IrS5
Alexandria ALEXAlex-ID: agm005546475 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5_708_spg11
IrS4 IrS11
2023-05-29 07:01:18.498054
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005546475).
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
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# CIF generated by HEAS from Alexandria entry agm005546475
data_agm005546475
_cell_length_a 8.43996
_cell_length_b 10.33048
_cell_length_c 6.98735
_cell_angle_alpha 89.99853
_cell_angle_beta 90.00066
_cell_angle_gamma 151.50482
_cell_volume 290.64905
_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
Ir1 Ir 0.00251 0.75112 0.25000 1.00000
Ir2 Ir 0.99749 0.24888 0.75000 1.00000
S1 S 0.89264 0.46115 0.25000 1.00000
S2 S 0.10736 0.53885 0.75000 1.00000
S3 S 0.44439 0.05546 0.47709 1.00000
S4 S 0.55559 0.94452 0.97710 1.00000
S5 S 0.55561 0.94454 0.52291 1.00000
S6 S 0.44441 0.05548 0.02290 1.00000
S7 S 0.25920 0.35449 0.48562 1.00000
S8 S 0.74085 0.64557 0.98561 1.00000
S9 S 0.74080 0.64551 0.51438 1.00000
S10 S 0.25915 0.35443 0.01439 1.00000
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