CuAgI2
Alexandria ALEXAlex-ID: agm005603502 · 空间群: Pmn2_1 (#31)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_1273_spg31
AgI Cu Cu3I4
2023-07-14 16:00:09.553104
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005603502).
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 agm005603502
data_agm005603502
_cell_length_a 4.38800
_cell_length_b 6.34912
_cell_length_c 9.14055
_cell_angle_alpha 89.99158
_cell_angle_beta 89.99980
_cell_angle_gamma 90.00538
_cell_volume 254.65540
_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
Cu1 Cu 0.20242 0.84362 0.22478 1.00000
Cu2 Cu 0.70207 0.34339 0.99141 1.00000
Ag1 Ag 0.20043 0.88767 0.73703 1.00000
Ag2 Ag 0.69933 0.38780 0.47889 1.00000
I1 I 0.70173 0.61701 0.21332 1.00000
I2 I 0.70050 0.58510 0.75409 1.00000
I3 I 0.19975 0.08523 0.46182 1.00000
I4 I 0.20162 0.11691 0.00254 1.00000
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