ErI5Cl3
Alexandria ALEXAlex-ID: agm072394435 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C5_691_spg44
I ErCl3
2024-09-24 06:15:05.649336
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072394435).
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 agm072394435
data_agm072394435
_cell_length_a 6.17478
_cell_length_b 5.76567
_cell_length_c 14.53932
_cell_angle_alpha 76.05920
_cell_angle_beta 112.23414
_cell_angle_gamma 89.67542
_cell_volume 462.31556
_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
Er1 Er 0.01730 0.95360 0.00354 1.00000
I1 I 0.84865 0.45622 0.99873 1.00000
I2 I 0.69719 0.97273 0.79016 1.00000
I3 I 0.08021 0.89928 0.21594 1.00000
I4 I 0.80835 0.40195 0.47429 1.00000
I5 I 0.46553 0.52828 0.55101 1.00000
Cl1 Cl 0.13414 0.62974 0.60747 1.00000
Cl2 Cl 0.54144 0.19883 0.35810 1.00000
Cl3 Cl 0.40719 0.95937 0.00076 1.00000
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