CsNd2IrO8
Alexandria ALEXAlex-ID: agm004902178 · 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_941_spg2
Cs(IrO3)2 Cs4Ir2O9 CsO12 NdO2
2023-01-09 00:49:50.015886
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004902178).
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 agm004902178
data_agm004902178
_cell_length_a 4.78719
_cell_length_b 4.84473
_cell_length_c 8.18023
_cell_angle_alpha 84.86888
_cell_angle_beta 84.16657
_cell_angle_gamma 95.61254
_cell_volume 186.88541
_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
Cs1 Cs 0.00000 0.00000 0.50000 1.00000
Nd1 Nd 0.44232 0.44871 0.78423 1.00000
Nd2 Nd 0.55768 0.55129 0.21577 1.00000
Ir1 Ir 0.00000 0.00000 0.00000 1.00000
O1 O 0.09108 0.71954 0.16601 1.00000
O2 O 0.72500 0.73186 0.93493 1.00000
O3 O 0.72128 0.08612 0.17248 1.00000
O4 O 0.90892 0.28046 0.83399 1.00000
O5 O 0.27500 0.26814 0.06507 1.00000
O6 O 0.27872 0.91388 0.82752 1.00000
O7 O 0.38929 0.60037 0.49921 1.00000
O8 O 0.61071 0.39963 0.50079 1.00000
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