Er3RuI3
Alexandria ALEXAlex-ID: agm005287589 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C3_108_spg11
Er4Ru3 Er20Ru5I24
2023-05-06 21:08:05.127305
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005287589).
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 agm005287589
data_agm005287589
_cell_length_a 4.21236
_cell_length_b 8.81037
_cell_length_c 12.30220
_cell_angle_alpha 86.24767
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 455.58570
_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 0.75000 0.74728 0.60141 1.00000
Er2 Er 0.25000 0.25272 0.39859 1.00000
Er3 Er 0.75000 0.13624 0.62631 1.00000
Er4 Er 0.25000 0.86376 0.37369 1.00000
Er5 Er 0.75000 0.09665 0.18955 1.00000
Er6 Er 0.25000 0.90335 0.81045 1.00000
Ru1 Ru 0.75000 0.04922 0.41031 1.00000
Ru2 Ru 0.25000 0.95078 0.58969 1.00000
I1 I 0.75000 0.57158 0.36693 1.00000
I2 I 0.25000 0.42842 0.63307 1.00000
I3 I 0.75000 0.14114 0.89154 1.00000
I4 I 0.25000 0.85886 0.10846 1.00000
I5 I 0.75000 0.65040 0.86212 1.00000
I6 I 0.25000 0.34960 0.13788 1.00000
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