IrS2O8F
Alexandria ALEXAlex-ID: agm004884448 · 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
ABC2D8_326_spg12
SO5 SO3 S2O5F2 IrO2
2023-01-03 00:19:34.658601
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004884448).
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 agm004884448
data_agm004884448
_cell_length_a 4.84342
_cell_length_b 4.84342
_cell_length_c 7.54499
_cell_angle_alpha 82.23418
_cell_angle_beta 82.23418
_cell_angle_gamma 64.68765
_cell_volume 157.94262
_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 0.00000 0.00000 0.00000 1.00000
S1 S 0.61875 0.61875 0.20811 1.00000
S2 S 0.38125 0.38125 0.79189 1.00000
O1 O 0.72657 0.26473 0.81115 1.00000
O2 O 0.74906 0.74906 0.03953 1.00000
O3 O 0.67535 0.67535 0.37564 1.00000
O4 O 0.32465 0.32465 0.62436 1.00000
O5 O 0.25094 0.25094 0.96047 1.00000
O6 O 0.26473 0.72657 0.81115 1.00000
O7 O 0.73527 0.27343 0.18885 1.00000
O8 O 0.27343 0.73527 0.18885 1.00000
F1 F 0.00000 0.00000 0.50000 1.00000
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