Ce2HI5
Alexandria ALEXAlex-ID: agm005996865 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C5_869_spg63
CeHI2 CeI3
2023-07-10 14:43:02.008381
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005996865).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005996865
data_agm005996865
_cell_length_a 3.88152
_cell_length_b 8.08961
_cell_length_c 20.94303
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.88110
_cell_volume 638.40592
_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
Ce1 Ce 0.77038 0.54076 0.33514 1.00000
Ce2 Ce 0.77038 0.54076 0.16486 1.00000
Ce3 Ce 0.22962 0.45924 0.66486 1.00000
Ce4 Ce 0.22962 0.45924 0.83514 1.00000
H1 H 0.76483 0.52967 0.75000 1.00000
H2 H 0.23517 0.47033 0.25000 1.00000
I1 I 0.88093 0.76187 0.86872 1.00000
I2 I 0.88093 0.76187 0.63128 1.00000
I3 I 0.35540 0.71080 0.43431 1.00000
I4 I 0.35540 0.71080 0.06569 1.00000
I5 I 0.41120 0.82239 0.25000 1.00000
I6 I 0.58880 0.17761 0.75000 1.00000
I7 I 0.64460 0.28920 0.56569 1.00000
I8 I 0.64460 0.28920 0.93431 1.00000
I9 I 0.11907 0.23813 0.13128 1.00000
I10 I 0.11907 0.23813 0.36872 1.00000
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