NaUCuI6
Alexandria ALEXAlex-ID: agm005102423 · 空间群: Cmm2 (#35)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_539_spg35
U(CuI3)2 Na2UI6
2022-12-17 01:27:58.755248
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005102423).
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 agm005102423
data_agm005102423
_cell_length_a 7.48538
_cell_length_b 7.48538
_cell_length_c 13.25785
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 82.94603
_cell_volume 737.22694
_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
Na1 Na 0.50000 0.50000 0.51560 1.00000
Na2 Na 0.00000 0.00000 0.98212 1.00000
U1 U 0.50000 0.50000 0.17204 1.00000
U2 U 0.00000 0.00000 0.66005 1.00000
Cu1 Cu 0.50000 0.50000 0.90679 1.00000
Cu2 Cu 0.00000 0.00000 0.33153 1.00000
I1 I 0.19156 0.80844 0.47964 1.00000
I2 I 0.80844 0.19156 0.47964 1.00000
I3 I 0.30789 0.30789 0.00814 1.00000
I4 I 0.69211 0.69211 0.00814 1.00000
I5 I 0.19162 0.80838 0.17569 1.00000
I6 I 0.80838 0.19162 0.17569 1.00000
I7 I 0.26536 0.26536 0.66298 1.00000
I8 I 0.73464 0.73464 0.66298 1.00000
I9 I 0.76787 0.23213 0.81672 1.00000
I10 I 0.23213 0.76787 0.81672 1.00000
I11 I 0.69429 0.69429 0.32276 1.00000
I12 I 0.30571 0.30571 0.32276 1.00000
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