Li5Fe2(IrO5)2
Alexandria ALEXAlex-ID: agm003223643 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5D10_2_spg5
Li4FeIrO6 LiFeO2 IrO2
2021-12-07 14:13:35.598362
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003223643).
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}
}
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# CIF generated by HEAS from Alexandria entry agm003223643
data_agm003223643
_cell_length_a 5.17244
_cell_length_b 8.04787
_cell_length_c 5.14183
_cell_angle_alpha 108.62984
_cell_angle_beta 108.90376
_cell_angle_gamma 84.05947
_cell_volume 191.88469
_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
Li1 Li 0.50000 0.39656 0.69828 1.00000
Li2 Li 0.00000 0.99582 0.99791 1.00000
Li3 Li 0.00000 0.18014 0.59007 1.00000
Li4 Li 1.00000 0.41631 0.20816 1.00000
Li5 Li 1.00000 0.60984 0.80492 1.00000
Fe1 Fe 0.50000 0.79534 0.89767 1.00000
Fe2 Fe 0.50000 0.99973 0.49986 1.00000
Ir1 Ir 0.50000 0.60312 0.30156 1.00000
Ir2 Ir 0.50000 0.20239 0.10119 1.00000
O1 O 0.27047 0.18961 0.34314 1.00000
O2 O 0.27269 0.40377 0.98330 1.00000
O3 O 0.28126 0.60156 0.55336 1.00000
O4 O 0.27670 0.79979 0.15351 1.00000
O5 O 0.27646 0.00565 0.76793 1.00000
O6 O 0.71874 0.60156 0.04820 1.00000
O7 O 0.72330 0.79979 0.64628 1.00000
O8 O 0.72354 0.00565 0.23772 1.00000
O9 O 0.72953 0.18961 0.84648 1.00000
O10 O 0.72731 0.40377 0.42047 1.00000
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