Li2Ir5O12
Alexandria ALEXAlex-ID: agm005668296 · 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
A2B5C12_277_spg12
LiIrO3 IrO2
2023-06-25 22:30:56.584176
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005668296).
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 agm005668296
data_agm005668296
_cell_length_a 5.89254
_cell_length_b 6.04963
_cell_length_c 6.96786
_cell_angle_alpha 106.75454
_cell_angle_beta 90.00000
_cell_angle_gamma 119.14466
_cell_volume 204.78335
_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 0.76996 1.00000 1.00000 1.00000
Li2 Li 0.23004 0.00000 0.00000 1.00000
Ir1 Ir 0.36153 0.72307 0.64788 1.00000
Ir2 Ir 0.25335 0.50670 0.02226 1.00000
Ir3 Ir 0.00000 0.00000 0.50000 1.00000
Ir4 Ir 0.74665 0.49330 0.97774 1.00000
Ir5 Ir 0.63847 0.27693 0.35212 1.00000
O1 O 0.93210 0.86420 0.18191 1.00000
O2 O 0.08127 0.61442 0.85091 1.00000
O3 O 0.53316 0.61442 0.85091 1.00000
O4 O 0.10453 0.74195 0.50320 1.00000
O5 O 0.63743 0.74195 0.50320 1.00000
O6 O 0.54881 0.09762 0.83487 1.00000
O7 O 0.45119 0.90238 0.16513 1.00000
O8 O 0.89547 0.25805 0.49680 1.00000
O9 O 0.36257 0.25805 0.49680 1.00000
O10 O 0.91873 0.38558 0.14909 1.00000
O11 O 0.46684 0.38558 0.14909 1.00000
O12 O 0.06790 0.13580 0.81809 1.00000
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